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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:55 UTC
Update Date2022-03-07 02:53:36 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?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
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

Source

Route of exposure

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

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
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 75V, Positive-QTOFsplash10-0ue9-2970000000-b05e78d8060a737c01b42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 60V, Positive-QTOFsplash10-0udi-0190000000-da6f723ae0077787abbe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 90V, Positive-QTOFsplash10-001i-8900000000-b0cc6b017b6cb68fe8d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 30V, Positive-QTOFsplash10-0udi-0090000000-4e103d8f4058e64626712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 45V, Positive-QTOFsplash10-0udi-0090000000-93f62b0b3b6c0742d8032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrimethanil 15V, Positive-QTOFsplash10-0udi-0090000000-83ad88f41cf4bc8436142021-09-20HMDB team, MONAView 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.. .