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Showing metabocard for 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one (HMDB0060793)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:59:46 UTC
Update Date2021-09-14 15:02:27 UTC
HMDB IDHMDB0060793
Secondary Accession Numbers
  • HMDB60793
Metabolite Identification
Common Name6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one
Description6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one is a moderately basic compound (based on its pKa). 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazoquinazolin-2-one is a metabolite of anagrelide. It also has been used in the treatment of chronic myeloid leukemia. Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia), or overproduction of blood platelets.
Structure
Data?1563866106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)


  Mrv0541 07041311592D          

 17 19  0  0  0  0            999 V2000
    1.5983   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

HMDB0060793
     RDKit          3D
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one
 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.5667   -1.1977    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -1.0057   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.9664    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.2994    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.7566    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.8641   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.3365   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -0.4808   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.8819   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    2.0160   -0.2606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.3635   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    3.1063   -0.1394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.4904   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.1062    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.0768   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.2704   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    1.3019    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -3.0038    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.3977   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.8480   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.6776    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.8561   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    0.5308   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    1.4787    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16  2  1  0
 15  4  1  0
 13  6  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
 14 21  1  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
M  END
Download

3D SDF for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)


  Mrv0541 07041311592D          

 17 19  0  0  0  0            999 V2000
    1.5983   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060793

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16)

> <INCHI_KEY>
KAXTUTDKZVOONF-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2N3O2

> <MOLECULAR_WEIGHT>
272.087

> <EXACT_MASS>
270.991531897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40594554034212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dichloro-3-hydroxy-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6551911329999995

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.654720455342328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36979275603826

> <JCHEM_PKA_STRONGEST_BASIC>
1.8751528730005214

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
64.449

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dichloro-3-hydroxy-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

HMDB0060793
     RDKit          3D
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one
 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.5667   -1.1977    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -1.0057   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.9664    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.2994    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.7566    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.8641   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.3365   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -0.4808   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.8819   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    2.0160   -0.2606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.3635   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    3.1063   -0.1394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    0.4904   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.1062    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.0768   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.2704   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    1.3019    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -3.0038    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.3977   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.8480   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.6776    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.8561   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    0.5308   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    1.4787    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16  2  1  0
 15  4  1  0
 13  6  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
 14 21  1  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
M  END
Download

PDB for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  O   UNK     0       2.983  -0.902   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       8.925  -0.533   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      11.592  -2.073   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.258  -5.153   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.459  -4.859   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.014  -3.613   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

COMPND    HMDB0060793
HETATM    1  O1  UNL     1      -4.567  -1.198   0.177  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.316  -1.006  -0.018  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.281  -1.966   0.055  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.028  -1.299   0.018  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.191  -1.757   0.014  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.298  -0.864  -0.019  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.604  -1.336  -0.072  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.683  -0.481  -0.146  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.460   0.882  -0.166  1.00  0.00           C  
HETATM   10 CL1  UNL     1       4.815   2.016  -0.261  1.00  0.00          CL  
HETATM   11  C7  UNL     1       2.176   1.363  -0.114  1.00  0.00           C  
HETATM   12 CL2  UNL     1       1.870   3.106  -0.139  1.00  0.00          CL  
HETATM   13  C8  UNL     1       1.083   0.490  -0.039  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.257   1.106   0.060  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.276   0.077  -0.080  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.686   0.270  -0.362  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.114   1.302   0.475  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.481  -3.004   0.124  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.775  -2.398  -0.056  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.702  -0.848  -0.187  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.363   1.678   1.002  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.358   1.856  -0.761  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.847   0.531  -1.434  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.085   1.479   0.339  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   18
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   14
CONECT   14   15   21   22
CONECT   15   16
CONECT   16   17   23
CONECT   17   24
END
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SMILES for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O
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INCHI for HMDB0060793 (6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one)

InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H7Cl2N3O2
Average Molecular Weight272.087
Monoisotopic Molecular Weight270.991531897
IUPAC Name6,7-dichloro-3-hydroxy-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
Traditional Name6,7-dichloro-3-hydroxy-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
CAS Registry NumberNot Available
SMILES
OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O
InChI Identifier
InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16)
InChI KeyKAXTUTDKZVOONF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Quinazoline
  • Aryl chloride
  • Aryl halide
  • Imidazolinone
  • Benzenoid
  • 2-imidazoline
  • Guanidine
  • N-acylimine
  • Alkanolamine
  • Carboxylic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP1.27ALOGPS
logP1.66ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.37ChemAxon
pKa (Strongest Basic)1.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.45 m³·mol⁻¹ChemAxon
Polarizability24.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.31630932474
DeepCCS[M-H]-149.95830932474
DeepCCS[M-2H]-183.38130932474
DeepCCS[M+Na]+158.40930932474
AllCCS[M+H]+155.232859911
AllCCS[M+H-H2O]+151.532859911
AllCCS[M+NH4]+158.632859911
AllCCS[M+Na]+159.632859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-152.432859911
AllCCS[M+HCOO]-152.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.2.51 minutes32390414
Predicted by Siyang on May 30, 202213.6473 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2066.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid428.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid283.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid122.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid498.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid658.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)209.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1075.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid450.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1428.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate598.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA257.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water121.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-oneOC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O3975.7Standard polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-oneOC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O2414.7Standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-oneOC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O2599.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TMS,isomer #1C[Si](C)(C)OC1C(=O)NC2=NC3=CC=C(Cl)C(Cl)=C3CN212700.7Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TMS,isomer #2C[Si](C)(C)N1C(=O)C(O)N2CC3=C(C=CC(Cl)=C3Cl)N=C212550.6Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN212507.7Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN212409.7Standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN213557.9Standard polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)NC2=NC3=CC=C(Cl)C(Cl)=C3CN212911.0Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)C(O)N2CC3=C(C=CC(Cl)=C3Cl)N=C212766.0Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN212865.5Semi standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN212858.7Standard non polar33892256
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN213540.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9240000000-1b013787489222fcce662017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9101000000-04d385462b06c5f793472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 10V, Positive-QTOFsplash10-00di-0090000000-a7fa230603950d0e5bf02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 20V, Positive-QTOFsplash10-00di-0090000000-40c9b521f8308d598ad32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 40V, Positive-QTOFsplash10-01ow-5890000000-9e8c566f8a9521c0527c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 10V, Negative-QTOFsplash10-014i-0090000000-7d1999107b0d6faf4c7c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 20V, Negative-QTOFsplash10-0006-9030000000-f8b36094f47b9e4faca42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 40V, Negative-QTOFsplash10-0006-9110000000-f01e9fd2e648c5160fcb2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11579917
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available