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Showing metabocard for Pyrimethanil (HMDB0033135)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:55 UTC
Update Date2023-02-21 17:23:08 UTC
HMDB IDHMDB0033135
Secondary Accession Numbers
  • HMDB33135
Metabolite Identification
Common NamePyrimethanil
DescriptionPyrimethanil 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 Pyrimethanil.
Structure
Data?1677000188
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033135 (Pyrimethanil)


  Mrv0541 05061306562D          

 15 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    4.2868    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033135 (Pyrimethanil)

HMDB0033135
     RDKit          3D
Pyrimethanil
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.4003    2.0760    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.8357    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.0415   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.1158   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.9832   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.4688   -0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.6714   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1073   -0.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -0.3970   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.5182    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    1.1946    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    0.9456    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.0149   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.6648   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.4423    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.8000    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.6136    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.6655    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    0.2902   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.4887   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -2.1050   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -2.9854   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.0069   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.7576    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    1.9308    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    1.4392    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.1886   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.3827   -1.4290 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0033135 (Pyrimethanil)


  Mrv0541 05061306562D          

 15 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    4.2868    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033135

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

> <INCHI_KEY>
ZLIBICFPKPWGIZ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3

> <MOLECULAR_WEIGHT>
199.2517

> <EXACT_MASS>
199.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.501304289230383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-N-phenylpyrimidin-2-amine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.431187591333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.674460548809744

> <JCHEM_PKA_STRONGEST_BASIC>
3.959545507169305

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
60.3375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrimethanil

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033135 (Pyrimethanil)

HMDB0033135
     RDKit          3D
Pyrimethanil
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.4003    2.0760    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.8357    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.0415   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.1158   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.9832   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.4688   -0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.6714   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1073   -0.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -0.3970   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.5182    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    1.1946    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    0.9456    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.0149   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.6648   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.4423    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.8000    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.6136    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.6655    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    0.2902   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.4887   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -2.1050   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -2.9854   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.0069   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.7576    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    1.9308    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    1.4392    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.1886   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.3827   -1.4290 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

PDB for HMDB0033135 (Pyrimethanil)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    1    8   13                                                  
CONECT   10    2    8   14                                                  
CONECT   11    6    7   15                                                  
CONECT   12   13   14   15                                                  
CONECT   13    9   12                                                       
CONECT   14   10   12                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0033135 (Pyrimethanil)

COMPND    HMDB0033135
HETATM    1  C1  UNL     1      -2.400   2.076   1.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.993   0.836   0.349  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.994   0.042  -0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.593  -1.116  -0.851  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.654  -1.983  -1.453  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.318  -1.469  -0.949  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.362  -0.671  -0.398  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.967  -1.107  -0.563  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.059  -0.397  -0.036  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.966   0.518   0.970  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.098   1.195   1.414  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.322   0.946   0.841  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.388   0.015  -0.174  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.292  -0.665  -0.630  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.729   0.442   0.226  1.00  0.00           N  
HETATM   16  H1  UNL     1      -3.032   1.800   1.932  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.494   2.614   1.365  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.031   2.666   0.354  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.041   0.290  -0.148  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.992  -1.489  -2.381  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.460  -2.105  -0.699  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.212  -2.985  -1.689  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.147  -2.007  -1.102  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.042   0.758   1.481  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.027   1.931   2.221  1.00  0.00           H  
HETATM   26  H11 UNL     1       5.243   1.439   1.141  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.351  -0.189  -0.632  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.405  -1.383  -1.429  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    5   20   21   22
CONECT    6    7
CONECT    7    8   15   15
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for HMDB0033135 (Pyrimethanil)

CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
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INCHI for HMDB0033135 (Pyrimethanil)

InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
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Synonyms
ValueSource
2-Anilino-4,6-dimethylpyrimidineChEBI
4,6-Dimethyl-N-phenyl-2-pyrimidinamineChEBI
N-(4,6-Dimethylpyrimidin-2-yl)anilineChEBI
4,6-Dimethyl-N-phenylpyrimidin-2-amineHMDB
MythosHMDB
Pyrimethanil, bsiHMDB
ScalaHMDB
sn 100309HMDB
ZK 100309HMDB
Chemical FormulaC12H13N3
Average Molecular Weight199.2517
Monoisotopic Molecular Weight199.110947431
IUPAC Name4,6-dimethyl-N-phenylpyrimidin-2-amine
Traditional Namepyrimethanil
CAS Registry Number53112-28-0
SMILES
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
InChI Identifier
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
InChI KeyZLIBICFPKPWGIZ-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline 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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point88 - 89 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility121 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.02ALOGPS
logP2.43ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.81 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.34 m³·mol⁻¹ChemAxon
Polarizability22.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.15731661259
DarkChem[M-H]-147.89731661259
DeepCCS[M+H]+144.36930932474
DeepCCS[M-H]-142.01130932474
DeepCCS[M-2H]-176.76930932474
DeepCCS[M+Na]+151.8530932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+138.832859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-147.432859911
AllCCS[M+HCOO]-147.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrimethanilCC1=CC(C)=NC(NC2=CC=CC=C2)=N12807.8Standard polar33892256
PyrimethanilCC1=CC(C)=NC(NC2=CC=CC=C2)=N11762.2Standard non polar33892256
PyrimethanilCC1=CC(C)=NC(NC2=CC=CC=C2)=N11773.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrimethanil,1TMS,isomer #1CC1=CC(C)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N11769.8Semi standard non polar33892256
Pyrimethanil,1TMS,isomer #1CC1=CC(C)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N11789.5Standard non polar33892256
Pyrimethanil,1TBDMS,isomer #1CC1=CC(C)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N11965.9Semi standard non polar33892256
Pyrimethanil,1TBDMS,isomer #1CC1=CC(C)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N11978.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrimethanil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-4b0cb7339929ffa02ac82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrimethanil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrimethanil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-7ca5cc1b1c35b22f7dc32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-83ad88f41cf4bc8436142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-4e103d8f4058e64626712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-644a67080dfe74d55e412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0290000000-88a9aeb5cea06df01de02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0ue9-2970000000-83af0d0c39c56882d4662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-001i-4910000000-88591601e20138eee1832017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-83ad88f41cf4bc8436142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-53514b314176957dfd9e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-9209a4ea27b42fbd221f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0290000000-b59daab4e3eaa8c874092017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0ue9-3970000000-f99b2b63a753e63a865b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-001i-3910000000-ef2eca1e1127cb4905842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil LC-ESI-ITFT , positive-QTOFsplash10-0udi-0090000000-5e02939e6276fab099642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 90V, Positive-QTOFsplash10-001i-3910000000-b25fba0c5f6d45c0b8112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 75V, Positive-QTOFsplash10-0ue9-2970000000-668498f0440254ebd7f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 90V, Positive-QTOFsplash10-001i-8900000000-2d941a45b5a99164825d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 75V, Positive-QTOFsplash10-001i-6930000000-1c12aac163cd0d9a024c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 75V, Positive-QTOFsplash10-001i-6930000000-4e92f134cdb6c19ec7e52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 10V, Positive-QTOFsplash10-0udi-0090000000-29c4e3514bdd692794d42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 20V, Positive-QTOFsplash10-0udi-1190000000-e799070cd9a1024271a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 40V, Positive-QTOFsplash10-0159-9810000000-2b1fbe279e9b99a7076a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 10V, Negative-QTOFsplash10-0002-0900000000-eff2ef638577e61227322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 20V, Negative-QTOFsplash10-0002-0900000000-fe848ee0e9cf8673bf0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrimethanil 40V, Negative-QTOFsplash10-00lr-2900000000-e6787cdef29a20daffea2016-08-03Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011136
KNApSAcK IDNot Available
Chemspider ID82753
KEGG Compound IDC11180
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrimethanil
METLIN IDNot Available
PubChem Compound91650
PDB IDNot Available
ChEBI ID8674
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1063391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .