Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2018-05-28 23:29:37 UTC
Primary IDFDB011136
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number53112-28-0
Structure
Thumb
Synonyms
SynonymSource
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
2-Pyrimidinamine, 4,6-dimethyl-N-phenyl-biospider
4,6-dimethyl-N-phenyl-2-pyrimidinaminebiospider
4,6-dimethyl-N-phenylpyrimidin-2-aminebiospider
Pyrimethanilbiospider
Pyrimethanil [iso]biospider
Pyrimethanil, BSIdb_source
SN 100309db_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H13N3
IUPAC name4,6-dimethyl-N-phenylpyrimidin-2-amine
InChI IdentifierInChI=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
Isomeric SMILESCC1=CC(C)=NC(NC2=CC=CC=C2)=N1
Average Molecular Weight199.2517
Monoisotopic Molecular Weight199.110947431
Classification
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
Disposition

Biological location:

Source:

Role

Biological role:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.34%; H 6.58%; N 21.09%DFC
Melting PointMp 88-89°DFC
Boiling PointNot Available
Experimental Water SolubilitypH 6.1]
Experimental logPpH 6.1]
Experimental pKa3.52
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPyrimethanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-1900000000-4b0cb7339929ffa02ac8Spectrum
Predicted GC-MSPyrimethanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPyrimethanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-7ca5cc1b1c35b22f7dc3Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-83ad88f41cf4bc843614Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-4e103d8f4058e6462671Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-644a67080dfe74d55e41Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0290000000-88a9aeb5cea06df01de0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0ue9-2970000000-83af0d0c39c56882d466Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-4910000000-88591601e20138eee183Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-83ad88f41cf4bc843614Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-53514b314176957dfd9eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-9209a4ea27b42fbd221fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0290000000-b59daab4e3eaa8c87409Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0ue9-3970000000-f99b2b63a753e63a865bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-3910000000-ef2eca1e1127cb490584Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0090000000-5e02939e6276fab09964Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-001i-3910000000-b25fba0c5f6d45c0b811Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0ue9-2970000000-668498f0440254ebd7f7Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-001i-8900000000-2d941a45b5a99164825dSpectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-001i-6930000000-1c12aac163cd0d9a024cSpectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-001i-6930000000-4e92f134cdb6c19ec7e5Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0ue9-2970000000-b05e78d8060a737c01b4Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0udi-0190000000-da6f723ae0077787abbeSpectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-001i-8900000000-b0cc6b017b6cb68fe8d5Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udi-0090000000-4e103d8f4058e6462671Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0udi-0090000000-93f62b0b3b6c0742d803Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0090000000-83ad88f41cf4bc843614Spectrum
NMRNot Available
ChemSpider ID82753
ChEMBL IDCHEMBL540677
KEGG Compound IDC11180
Pubchem Compound ID91650
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33135
CRC / DFC (Dictionary of Food Compounds) IDFZW06-F:FZW09-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference