Mepanipyrim (CHEM008230)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:41:23 UTC
Update Date2016-11-09 01:13:45 UTC
Accession NumberCHEM008230
Identification
Common NameMepanipyrim
ClassSmall Molecule
DescriptionA member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamineChEBI
N-(4-Methyl-6-prop-1-ynylpyrimidin-2-yl)anilineChEBI
MepanipyrimMeSH
Chemical FormulaC14H13N3
Average Molecular Mass223.279 g/mol
Monoisotopic Mass223.111 g/mol
CAS Registry Number110235-47-7
IUPAC Name4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine
Traditional Namemepanipyrim
SMILESCC#CC1=NC(NC2=CC=CC=C2)=NC(C)=C1
InChI IdentifierInChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
InChI KeyCIFWZNRJIBNXRE-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.63ALOGPS
logP3.67ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.4ChemAxon
pKa (Strongest Basic)2.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.05 m³·mol⁻¹ChemAxon
Polarizability25.6 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fs-1960000000-34225de141bb929f939bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-00di-0090000000-831866ba3edebc09090dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-05fr-2960000000-53fe896091c06702c254Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-5920000000-01cf8be1de6a4a22641aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a6s-9810000000-7457c36f5a7c2a3fd7aeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a4i-6920000000-387e87c502e69b97c302Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-3930000000-99fc31f78dfae181279dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-00di-0090000000-f2ea46430c4401562b36Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-0190000000-01179eadf892c72597e4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-0190000000-9d629312fedd9c3c3bcbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-1690000000-4ca66903ff470a1f4f13Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-05fr-2950000000-3458dd3d837617ffceb0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-5920000000-c9a76ea49f5406c1feb7Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a6s-9810000000-37c1f7a3824ac1f26c67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-8bd6cdf3d1bd4d0c2979Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1590000000-ef57bf3c9cd54a774d6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-9710000000-167df5fa667d8907e739Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-c71c7e5e7049a325dc15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-17a0dc529359a8d5523cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6890000000-898fb75d72cfaa425ebeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-905b8ab619977a13dfbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-13335b38815237e1dba8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-8910000000-5847de0ab4c13befaee2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f9ce2e8b0502c130fae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0390000000-f2fb208ed503cf500d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-201c2a320746abd4f478Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0254448
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID77839
ChEBI ID6751
PubChem Compound IDNot Available
Kegg Compound IDC10919
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12619685
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21047134
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22562348
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23285970
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23410121
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23436777
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23887887
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24432637
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=8987670
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=9779415
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=9779416
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=9850581
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=9882586