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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:55 UTC
Update Date2019-07-23 06:12:37 UTC
HMDB IDHMDB0033135
Secondary Accession Numbers
  • HMDB33135
Metabolite Identification
Common NamePyrimethanil
DescriptionPyrimethanil is a fungicide used on grape vines.
Structure
Data?1563862357
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
DescriptionThis compound 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
Disposition

Biological location:

Source:

Role

Biological role:

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point88 - 89 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-4b0cb7339929ffa02ac8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-7ca5cc1b1c35b22f7dc3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-83ad88f41cf4bc843614JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-4e103d8f4058e6462671JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-644a67080dfe74d55e41JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0290000000-88a9aeb5cea06df01de0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0ue9-2970000000-83af0d0c39c56882d466JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-4910000000-88591601e20138eee183JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-83ad88f41cf4bc843614JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-53514b314176957dfd9eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-9209a4ea27b42fbd221fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0290000000-b59daab4e3eaa8c87409JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0ue9-3970000000-f99b2b63a753e63a865bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-3910000000-ef2eca1e1127cb490584JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-5e02939e6276fab09964JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-29c4e3514bdd692794d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1190000000-e799070cd9a1024271a9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9810000000-2b1fbe279e9b99a7076aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-eff2ef638577e6122732JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fe848ee0e9cf8673bf0eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-2900000000-e6787cdef29a20daffeaJSpectraViewer | MoNA
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
FoodDB 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
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.. .