Cyprodinil (CHEM002781)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (18)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:50 UTC
Update Date2026-03-25 19:23:46 UTC
Accession NumberCHEM002781
Identification
Common NameCyprodinil
ClassSmall Molecule
DescriptionCyprodinil is a fungicide that acts by inhibition of germ tube elongation and hyphal mycelia. Cyprodinil is applied to the foliage of almonds, grapes, stone fruit crops, and pome fruit crops to control plant diseases.
Contaminant Sources
  • FooDB Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Food Toxin
  • Fungicide
  • Metabolite
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Anilino-4-cyclopropyl-6-methylpyrimidineChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamineChEBI
HSDB 7019ChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9ciHMDB
4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amineHMDB
CGA 219417HMDB
ChorusHMDB
UnixHMDB
Chemical FormulaC14H15N3
Average Molecular Mass225.289 g/mol
Monoisotopic Mass225.127 g/mol
CAS Registry Number121552-61-2
IUPAC Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
Traditional Namecyprodinil
SMILESCC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1
InChI IdentifierInChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
InChI KeyHAORKNGNJCEJBX-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
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point76°C
Boiling PointNot Available
Solubility0.013 mg/mL at 25°C
Predicted Properties
PropertyValueSource
Water Solubility0.097 g/LALOGPS
logP3.81ALOGPS
logP3.21ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.74 m³·mol⁻¹ChemAxon
Polarizability25.79 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0007-6950000000-f17fce1a96ed5bde30a5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0490000000-8f88a41f0dfe7344c604Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-fd3a61903d40198df7d4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-f52ea394c62447ba0a2cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-2d15c5dd9f21ee25a8b4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0290000000-43ced9830abf3b0889c1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-3960000000-a124b587828c84b2b65bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-052f-6920000000-f79eca057fa37add62ddSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-cf30b6321a10e54bc297Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-fd3a61903d40198df7d4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-93b094da23dbe116b3a2Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0290000000-b6d9ca82e7d5916c4497Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-3960000000-99c3dc00031128590eb0Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-052f-6910000000-f5544481895e21e260c5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0490000000-660d822f8bfc799c77f3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0090000000-11fe6b653adee3f721e6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0090000000-bf6704c419a85744dd1fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0290000000-88482c33019c893eab43Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-054o-6920000000-14c1278d0b8354809764Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9400000000-c7e923496f3dbedce541Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-287419b36dc02932bb06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2490000000-1e7448c847d477d1ea81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-27beedea7c7afe310998Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-6e30703a878d7ac95d29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3690000000-df70377ed56503413ca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9710000000-53724384041859054ef3Spectrum
MSMass Spectrum (Electron Ionization)splash10-00fr-4290000000-f088b7fef390e663204dSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034853
FooDB IDFDB013419
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID77885
ChEBI ID4045
PubChem Compound ID86367
Kegg Compound IDC10914
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23073993
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23228475
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23436777
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23799251
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24598029
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24746069
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24809493
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24901957
9.
10. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.