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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:51 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034853

Secondary Accession Numbers

HMDB34853

Metabolite Identification

Common Name

Cyprodinil

Description

Cyprodinil, also known as HSDB 7019, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on Cyprodinil.

Structure

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

HMDB0034853
     RDKit          3D
Cyprodinil
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.9408    3.4990    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2571    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.0174    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.1456    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.4290    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.6791    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -2.4298   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.0043    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.1854    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.4010   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.4287   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.9008   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.8061   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.3896   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.0379   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.8377   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.3322    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    3.2085    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    3.8806    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    4.2233   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    0.9573    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.3698    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.6824    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.4628    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -3.0135   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.1608   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.4163   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3026   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -2.8622   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   -2.1461   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.2865   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.8915   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17  2  1  0
  7  5  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

  Mrv1652307282022222D          

 17 19  0  0  0  0            999 V2000
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    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
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034853

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

> <INCHI_KEY>
HAORKNGNJCEJBX-UHFFFAOYSA-N

> <FORMULA>
C14H15N3

> <MOLECULAR_WEIGHT>
225.289

> <EXACT_MASS>
225.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79011476554563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2109838139999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.630233546093951

> <JCHEM_PKA_STRONGEST_BASIC>
3.1008472374569296

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
67.7367

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyprodinil

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034853
     RDKit          3D
Cyprodinil
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.9408    3.4990    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2571    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.0174    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.1456    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.4290    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.6791    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -2.4298   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.0043    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.1854    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.4010   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.4287   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.9008   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.8061   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.3896   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.0379   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.8377   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.3322    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    3.2085    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    3.8806    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    4.2233   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    0.9573    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.3698    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.6824    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.4628    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -3.0135   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.1608   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.4163   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3026   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -2.8622   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   -2.1461   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.2865   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.8915   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17  2  1  0
  7  5  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771  12.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105  12.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.105  10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.874   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   7.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.771   9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.437   7.494   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.104   8.264   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -4.771   8.264   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -3.437   5.954   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    8   11                                                       
CONECT    8    7   11                                                       
CONECT    9   10   13                                                       
CONECT   10    1    9   15                                                  
CONECT   11    7    8   13                                                  
CONECT   12    5    6   16                                                  
CONECT   13    9   11   17                                                  
CONECT   14   15   16   17                                                  
CONECT   15   10   14                                                       
CONECT   16   12   14                                                       
CONECT   17   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0034853
HETATM    1  C1  UNL     1      -2.941   3.499   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.094   2.257   0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.663   1.017   0.446  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.917  -0.146   0.360  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.620  -1.429   0.491  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.913  -2.679   0.832  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.254  -2.430  -0.606  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.615  -0.004   0.163  1.00  0.00           N  
HETATM    9  C8  UNL     1      -0.016   1.185   0.050  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.360   1.401  -0.159  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.371   0.429  -0.288  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.114  -0.901  -0.213  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.151  -1.806  -0.349  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.455  -1.390  -0.561  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.714  -0.038  -0.636  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.676   0.838  -0.500  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.774   2.332   0.138  1.00  0.00           N  
HETATM   18  H1  UNL     1      -4.010   3.208   0.310  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.821   3.881   1.466  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.633   4.223  -0.340  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.728   0.957   0.605  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.706  -1.370   0.651  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.838  -2.682   1.055  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.518  -3.463   1.344  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.063  -3.013  -1.092  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.450  -2.161  -1.326  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.714   2.416  -0.233  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.148  -1.303  -0.054  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.950  -2.862  -0.290  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.219  -2.146  -0.658  1.00  0.00           H  
HETATM   31  H14 UNL     1       5.749   0.286  -0.804  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.952   1.891  -0.570  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    8    8
CONECT    5    6    7   22
CONECT    6    7   23   24
CONECT    7   25   26
CONECT    8    9
CONECT    9   10   17   17
CONECT   10   11   27
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0034853
     RDKit          3D
Cyprodinil
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.9408    3.4990    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2571    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.0174    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.1456    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.4290    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.6791    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -2.4298   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.0043    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.1854    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.4010   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.4287   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.9008   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -1.8061   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.3896   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.0379   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.8377   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.3322    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    3.2085    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    3.8806    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    4.2233   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    0.9573    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.3698    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.6824    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.4628    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -3.0135   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.1608   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.4163   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3026   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -2.8622   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   -2.1461   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.2865   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.8915   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17  2  1  0
  7  5  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Anilino-4-cyclopropyl-6-methylpyrimidine	ChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine	ChEBI
HSDB 7019	ChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9ci	HMDB
4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine	HMDB
CGA 219417	HMDB
Chorus	HMDB
Unix	HMDB

Chemical Formula

C₁₄H₁₅N₃

Average Molecular Weight

225.289

Monoisotopic Molecular Weight

225.126597495

IUPAC Name

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

Traditional Name

cyprodinil

CAS Registry Number

121552-61-2

SMILES

CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1

InChI Identifier

InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

InChI Key

HAORKNGNJCEJBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:4045 )
secondary amino compound (CHEBI:4045 )
cyclopropanes (CHEBI:4045 )
anilinopyrimidine fungicide (CHEBI:4045 )
Pyrimidine fungicides (C10914 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034853)
Cell membrane (HMDB: HMDB0034853)

Source

Exogenous

Exogenous (HMDB: HMDB0034853)

Food

Food (HMDB: HMDB0034853)

Synthetic

Synthetic (HMDB: HMDB0034853)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034853)

Environmental role

Environmental contaminant (HMDB: HMDB0034853)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	76 °C	Not Available
Boiling Point	405.99 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.013 mg/mL at 25 °C	Not Available
LogP	4.00	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.21	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	3.1	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	3	ChemAxon
Refractivity	67.74 m³·mol⁻¹	ChemAxon
Polarizability	25.79 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
DarkChem	[M+H]+	154.219	31661259
DarkChem	[M-H]-	155.18	31661259
DeepCCS	[M+H]+	153.519	30932474
DeepCCS	[M-H]-	151.125	30932474
DeepCCS	[M-2H]-	184.203	30932474
DeepCCS	[M+Na]+	159.576	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	156.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyprodinil	CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1	3026.1	Standard polar	33892256
Cyprodinil	CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1	1949.9	Standard non polar	33892256
Cyprodinil	CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1	2016.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyprodinil,1TMS,isomer #1	CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N1	2087.4	Semi standard non polar	33892256
Cyprodinil,1TMS,isomer #1	CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N1	2016.2	Standard non polar	33892256
Cyprodinil,1TBDMS,isomer #1	CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1	2272.6	Semi standard non polar	33892256
Cyprodinil,1TBDMS,isomer #1	CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1	2238.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyprodinil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-6950000000-f17fce1a96ed5bde30a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyprodinil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00fr-4290000000-f088b7fef390e663204d	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0490000000-8f88a41f0dfe7344c604	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-fd3a61903d40198df7d4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-f52ea394c62447ba0a2c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-2d15c5dd9f21ee25a8b4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0290000000-43ced9830abf3b0889c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-3960000000-a124b587828c84b2b65b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-052f-6920000000-f79eca057fa37add62dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-cf30b6321a10e54bc297	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-fd3a61903d40198df7d4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-93b094da23dbe116b3a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0290000000-b6d9ca82e7d5916c4497	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-3960000000-99c3dc00031128590eb0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-052f-6910000000-f5544481895e21e260c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOF	splash10-004i-0490000000-660d822f8bfc799c77f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOF	splash10-004i-0090000000-11fe6b653adee3f721e6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOF	splash10-004i-0090000000-bf6704c419a85744dd1f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOF	splash10-004i-0290000000-88482c33019c893eab43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOF	splash10-054o-6920000000-14c1278d0b8354809764	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOF	splash10-0006-9400000000-c7e923496f3dbedce541	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 10V, Positive-QTOF	splash10-004i-0190000000-287419b36dc02932bb06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 20V, Positive-QTOF	splash10-004i-2490000000-1e7448c847d477d1ea81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 40V, Positive-QTOF	splash10-00kf-9400000000-27beedea7c7afe310998	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 10V, Negative-QTOF	splash10-00di-0090000000-6e30703a878d7ac95d29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 20V, Negative-QTOF	splash10-00di-3690000000-df70377ed56503413ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyprodinil 40V, Negative-QTOF	splash10-0006-9710000000-53724384041859054ef3	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013419

KNApSAcK ID

Not Available

Chemspider ID

77885

KEGG Compound ID

C10914

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86367

PDB ID

Not Available

ChEBI ID

4045

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1664201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyprodinil (HMDB0034853)

MOL for HMDB0034853 (Cyprodinil)

3D MOL for HMDB0034853 (Cyprodinil)

3D SDF for HMDB0034853 (Cyprodinil)

3D-SDF for HMDB0034853 (Cyprodinil)

PDB for HMDB0034853 (Cyprodinil)

3D PDB for HMDB0034853 (Cyprodinil)

SMILES for HMDB0034853 (Cyprodinil)

INCHI for HMDB0034853 (Cyprodinil)

Structure for HMDB0034853 (Cyprodinil)

3D Structure for HMDB0034853 (Cyprodinil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra