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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:23:51 UTC

Update Date

2021-09-26 22:55:25 UTC

HMDB ID

HMDB0246372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Anilinoquinazoline

Description

4-Anilinoquinazoline belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on 4-Anilinoquinazoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-anilinoquinazoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Anilinoquinazoline 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

HMDB0246372
     RDKit          3D
4-Anilinoquinazoline
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.6771   -0.2355   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.2246   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.0634   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.0902    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.2337    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.1325   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.7233   -1.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.1024   -2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.8805   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2947   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.0687   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.5298    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.9268    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.6982    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0996    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0812    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0780    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.3639   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.3421   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0511   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.6526    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.5704   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.3920   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    0.6843    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.3946    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.0207    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.1994    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.0879    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

  Mrv1652309112101242D          

 17 19  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246372

> <DATABASE_NAME>
hmdb

> <SMILES>
N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)

> <INCHI_KEY>
MTSNDBYBIZSILH-UHFFFAOYSA-N

> <FORMULA>
C14H11N3

> <MOLECULAR_WEIGHT>
221.263

> <EXACT_MASS>
221.095297366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.908292479609244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenylquinazolin-4-amine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.459445843666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.05757318998116

> <JCHEM_PKA_STRONGEST_BASIC>
4.019770977920557

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
67.6002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylquinazolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246372
     RDKit          3D
4-Anilinoquinazoline
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.6771   -0.2355   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.2246   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.0634   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.0902    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.2337    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.1325   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.7233   -1.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.1024   -2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.8805   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2947   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.0687   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.5298    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.9268    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.6982    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0996    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0812    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0780    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.3639   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.3421   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0511   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.6526    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.5704   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.3920   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    0.6843    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.3946    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.0207    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.1994    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.0879    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12    8                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0246372
HETATM    1  C1  UNL     1       4.677  -0.236  -0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.711  -0.225  -1.536  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.351  -0.063  -1.242  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.946   0.090   0.056  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.583   0.234   0.411  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.500  -0.132  -0.388  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.367  -0.723  -1.593  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.388  -1.102  -2.361  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.649  -0.881  -1.902  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.848  -0.295  -0.707  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.146  -0.069  -0.242  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.386   0.530   0.976  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.349   0.927   1.780  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.049   0.698   1.310  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.796   0.100   0.091  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.926   0.081   1.058  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.239  -0.078   0.730  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.705  -0.364  -0.863  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.970  -0.342  -2.580  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.658  -0.051  -2.075  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.418   0.653   1.361  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.191  -1.570  -3.316  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.940  -0.392  -0.897  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.423   0.684   1.294  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.545   1.395   2.732  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.269   1.021   1.959  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.640   0.199   2.079  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.022  -0.088   1.499  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   21
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   16   17   17   27
CONECT   17   28
END

HMDB0246372
     RDKit          3D
4-Anilinoquinazoline
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.6771   -0.2355   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.2246   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.0634   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.0902    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.2337    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.1325   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.7233   -1.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.1024   -2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.8805   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2947   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.0687   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.5298    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.9268    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.6982    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0996    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0812    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0780    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.3639   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.3421   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0511   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.6526    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.5704   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.3920   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    0.6843    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.3946    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.0207    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.1994    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215   -0.0879    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anilino quinazoline	HMDB
Anilinoquinazoline	HMDB
Anilino-quinazoline	HMDB

Chemical Formula

C₁₄H₁₁N₃

Average Molecular Weight

221.263

Monoisotopic Molecular Weight

221.095297366

IUPAC Name

N-phenylquinazolin-4-amine

Traditional Name

N-phenylquinazolin-4-amine

CAS Registry Number

Not Available

SMILES

N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)

InChI Key

MTSNDBYBIZSILH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Aniline or substituted anilines
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	3.04	ALOGPS
logP	3.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.06	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.6 m³·mol⁻¹	ChemAxon
Polarizability	23.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	177.86	30932474
DeepCCS	[M+Na]+	152.774	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.5	32859911
AllCCS	[M+Na]+	155.6	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Anilinoquinazoline	N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	3281.4	Standard polar	33892256
4-Anilinoquinazoline	N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2137.2	Standard non polar	33892256
4-Anilinoquinazoline	N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2312.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Anilinoquinazoline,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2065.0	Semi standard non polar	33892256
4-Anilinoquinazoline,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2147.2	Standard non polar	33892256
4-Anilinoquinazoline,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2967.9	Standard polar	33892256
4-Anilinoquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2269.3	Semi standard non polar	33892256
4-Anilinoquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	2346.1	Standard non polar	33892256
4-Anilinoquinazoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=NC=NC2=CC=CC=C12	3042.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Anilinoquinazoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-2940000000-cf8b011320f2cfcf1dda	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Anilinoquinazoline 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 10V, Positive-QTOF	splash10-00di-0090000000-497ede2cddc8af669e46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 20V, Positive-QTOF	splash10-00di-0090000000-497ede2cddc8af669e46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 40V, Positive-QTOF	splash10-0g4i-2920000000-eed83e4be43ca545ef68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 10V, Negative-QTOF	splash10-00di-0090000000-d98fe4f03ff7d89cbc36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 20V, Negative-QTOF	splash10-00di-0090000000-d98fe4f03ff7d89cbc36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Anilinoquinazoline 40V, Negative-QTOF	splash10-00kf-0970000000-d422b6d89f9a75b3498e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

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

287031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

324081

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 4-Anilinoquinazoline (HMDB0246372)

MOL for HMDB0246372 (4-Anilinoquinazoline)

3D MOL for HMDB0246372 (4-Anilinoquinazoline)

3D SDF for HMDB0246372 (4-Anilinoquinazoline)

3D-SDF for HMDB0246372 (4-Anilinoquinazoline)

PDB for HMDB0246372 (4-Anilinoquinazoline)

3D PDB for HMDB0246372 (4-Anilinoquinazoline)

SMILES for HMDB0246372 (4-Anilinoquinazoline)

INCHI for HMDB0246372 (4-Anilinoquinazoline)

Structure for HMDB0246372 (4-Anilinoquinazoline)

3D Structure for HMDB0246372 (4-Anilinoquinazoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra