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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:08:30 UTC

Update Date

2022-09-22 17:45:01 UTC

HMDB ID

HMDB0247128

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine

Description

6,7-dimethoxy-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-imine belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on 6,7-dimethoxy-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247128
     RDKit          3D
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.9613   -3.4869    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.1061    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.1525    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4409   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.4367   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.6681   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.3232   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.0015   -0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.9807   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.9778    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.3334    0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854   -1.3539   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3915   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.5853   -0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.9158   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.1395   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.8672   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.1373   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.1759    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.4813    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.8471    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -3.8499    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.9145    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -3.9383   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.4703   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.9984   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.7030   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    1.2612    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.7127    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -1.1647   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.3435    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.0329   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.7365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.4023   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8755   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    2.1796   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3639    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9977    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    2.3112   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  5  2  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END


  Mrv0541 05031418412D          

 21 23  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247128

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

> <INCHI_KEY>
APKHJGDGWQDBGM-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O2

> <MOLECULAR_WEIGHT>
289.333

> <EXACT_MASS>
289.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94515303352035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-imine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.30913772266666645

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.211884889845004

> <JCHEM_PKA_STRONGEST_BASIC>
9.052195346677994

> <JCHEM_POLAR_SURFACE_AREA>
81.97000000000001

> <JCHEM_REFRACTIVITY>
92.41180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-2-(piperazin-1-yl)-3H-quinazolin-4-imine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247128
     RDKit          3D
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.9613   -3.4869    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.1061    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.1525    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4409   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.4367   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.6681   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.3232   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.0015   -0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.9807   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.9778    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.3334    0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854   -1.3539   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3915   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.5853   -0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.9158   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.1395   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.8672   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.1373   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.1759    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.4813    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.8471    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -3.8499    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.9145    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -3.9383   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.4703   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.9984   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.7030   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    1.2612    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.7127    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -1.1647   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.3435    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.0329   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.7365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.4023   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8755   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    2.1796   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3639    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9977    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    2.3112   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  5  2  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    5   16                                                       
CONECT    4    6   16                                                       
CONECT    5    3   19                                                       
CONECT    6    4   19                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   10   13                                                  
CONECT   10    8    9   17                                                  
CONECT   11    7   12   20                                                  
CONECT   12    8   11   21                                                  
CONECT   13    9   15   18                                                  
CONECT   14   17   18   19                                                  
CONECT   15   13                                                            
CONECT   16    3    4                                                       
CONECT   17   10   14                                                       
CONECT   18   13   14                                                       
CONECT   19    5    6   14                                                  
CONECT   20    1   11                                                       
CONECT   21    2   12                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0247128
HETATM    1  C1  UNL     1       3.961  -3.487   0.333  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.122  -2.106   0.296  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.147  -1.152   0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.808  -1.441  -0.039  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.878  -0.437  -0.206  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.429  -0.668  -0.370  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.356   0.323  -0.536  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.727   0.001  -0.703  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.763   0.981  -0.899  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.652   0.978   0.341  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.648  -0.333   0.969  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.585  -1.354  -0.055  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.184  -1.391  -0.682  1.00  0.00           C  
HETATM   14  N4  UNL     1      -0.911   1.585  -0.530  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.406   1.916  -0.368  1.00  0.00           C  
HETATM   16  N5  UNL     1       0.814   3.139  -0.366  1.00  0.00           N  
HETATM   17  C11 UNL     1       1.286   0.867  -0.207  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.615   1.137  -0.042  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.589   0.176   0.129  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.933   0.481   0.294  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.294   1.847   0.284  1.00  0.00           C  
HETATM   22  H1  UNL     1       2.972  -3.850   0.017  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.240  -3.915   1.340  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.728  -3.938  -0.363  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.487  -2.470  -0.038  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.411   1.998  -1.069  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.361   0.703  -1.803  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.682   1.261   0.036  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.309   1.713   1.098  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.823  -0.418   1.601  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.352  -1.165  -0.817  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.768  -2.344   0.446  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.529  -2.033  -0.094  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.333  -1.736  -1.726  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.539   2.402  -0.647  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.086   3.876  -0.494  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.947   2.180  -0.041  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.763   2.364   1.134  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.377   1.998   0.340  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.907   2.311  -0.668  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   25
CONECT    5    6   17   17
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9   13
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   33   34
CONECT   14   15   35
CONECT   15   16   16   17
CONECT   16   36
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21
CONECT   21   38   39   40
END

HMDB0247128
     RDKit          3D
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.9613   -3.4869    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.1061    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.1525    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4409   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.4367   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -0.6681   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.3232   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.0015   -0.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.9807   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.9778    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.3334    0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854   -1.3539   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3915   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.5853   -0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.9158   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.1395   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.8672   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.1373   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.1759    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.4813    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.8471    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -3.8499    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -3.9145    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -3.9383   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.4703   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.9984   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.7030   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    1.2612    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.7127    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -1.1647   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.3435    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.0329   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.7365   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.4023   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8755   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    2.1796   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3639    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    1.9977    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    2.3112   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  5  2  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aminodimethoxyquinazolinylpiperazine (piperazine derivative OF terazosin)	ChEMBL
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline	MeSH
2-PADQZ	MeSH
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline monohydrochloride	MeSH
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline dihydrochloride	MeSH
2-Piperazine-4-amino-6, 7-dimethoxyquinazoline	MeSH

Chemical Formula

C₁₄H₁₉N₅O₂

Average Molecular Weight

289.333

Monoisotopic Molecular Weight

289.153874877

IUPAC Name

6,7-dimethoxy-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-imine

Traditional Name

6,7-dimethoxy-2-(piperazin-1-yl)-3H-quinazolin-4-imine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCNCC1

InChI Identifier

InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

InChI Key

APKHJGDGWQDBGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Quinazolinamine
Diazanaphthalene
Quinazoline
Anisole
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.41 m³·mol⁻¹	ChemAxon
Polarizability	30.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.898	30932474
DeepCCS	[M-H]-	163.54	30932474
DeepCCS	[M-2H]-	196.561	30932474
DeepCCS	[M+Na]+	171.991	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	169.8	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.351 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	414.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	282.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	915.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	584.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	951.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	597.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	212.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine	COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCNCC1	3776.3	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine	COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCNCC1	2706.5	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine	COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCNCC1	3006.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCNCC1)=N2	2752.5	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCNCC1)=N2	2695.8	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCNCC1)=N2	4381.2	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCNCC1)=N2	2829.8	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCNCC1)=N2	2608.1	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCNCC1)=N2	4418.5	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	2960.7	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	2864.2	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	4262.4	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	2872.1	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	2954.8	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)[NH]C(N1CCN([Si](C)(C)C)CC1)=N2	4066.5	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCNCC1)=N2	2781.4	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCNCC1)=N2	2673.2	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCNCC1)=N2	4064.4	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	2900.7	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	2886.3	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	4084.1	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	2904.3	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	2915.8	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(N1CCN([Si](C)(C)C)CC1)=N2	3779.2	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCNCC1)=N2	2950.3	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCNCC1)=N2	2923.2	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCNCC1)=N2	4389.4	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	2954.0	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	2798.5	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	4348.0	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3155.7	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3055.8	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	4434.2	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3235.6	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3387.6	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)[NH]C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	4150.7	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	3128.1	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	3068.5	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCNCC1)=N2	4004.5	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3264.2	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3266.8	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(=N)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	4107.7	Standard polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3443.0	Semi standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3496.0	Standard non polar	33892256
6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(N1CCN([Si](C)(C)C(C)(C)C)CC1)=N2	3903.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gj-2790000000-0bba7071a827ca26c72e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 50V, Positive-QTOF	splash10-000y-0090000000-bb9cf12d4616678d1e16	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 50V, Positive-QTOF	splash10-000y-0090000000-953d3b59b24be1a8be37	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 10V, Positive-QTOF	splash10-0006-0090000000-321d2c1180cf411bda86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 20V, Positive-QTOF	splash10-0006-0090000000-5ee8754905f7aa85a278	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 40V, Positive-QTOF	splash10-06dl-0190000000-8f4deb12cfb09a6ee36b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 10V, Negative-QTOF	splash10-000i-0090000000-4118bfc2df3ad8c8d004	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 20V, Negative-QTOF	splash10-000i-0090000000-a266b8304dcf438d43ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 40V, Negative-QTOF	splash10-0ufv-0290000000-4f23d1cfe8ae6aa15ce2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

535598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine (HMDB0247128)

MOL for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

3D MOL for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

3D SDF for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

3D-SDF for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

PDB for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

3D PDB for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

SMILES for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

INCHI for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

Structure for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

3D Structure for HMDB0247128 (6,7-Dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra