Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2015-07-20 22:59:01 UTC
Primary IDFDB013419
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyprodinil
DescriptionCyprodinil is a fungicide. Cyprodinil belongs to the family of Aminopyrimidines and Derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Aminopyrimidines play an important role in biological processes, since the pyrimidine ring is present in several vitamins, nucleic acids, and coenzymes [1]. (Reference: [1] Anjani Solankee, Kishor Kapadia, Pankit Solankee, Yogesh Prajapati, Hiral Patel, Sejal Solankee. Synthesis and studies of some novel s-triazine based aminopyrimidines, isoxazoles and 1,5-benzothiazepines. Indian Journal of Chemistry Vol. 46B, October 2007, pp. 1707-1712.).
CAS Number121552-61-2
Structure
Thumb
Synonyms
SynonymSource
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
2-Pyrimidinamine, 4-cyclopropyl-6-methyl-N-phenyl-biospider
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9CIdb_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H15N3
IUPAC name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
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
Isomeric SMILESCC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1
Average Molecular Weight225.289
Monoisotopic Molecular Weight225.126597495
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 74.64%; H 6.71%; N 18.65%DFC
Melting PointMp 76°DFC
Boiling PointNot Available
Experimental Water Solubility0.013 mg/mL at 25 oCTOMLIN,C (1997)
Experimental logP4.00TOMLIN,C (1997)
Experimental pKapKa 4.4DFC
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
EI-MSMass Spectrum (Electron Ionization)splash10-00fr-4290000000-f088b7fef390e663204d2014-09-20View Spectrum
Predicted GC-MSCyprodinil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-6950000000-f17fce1a96ed5bde30a5Spectrum
Predicted GC-MSCyprodinil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0490000000-8f88a41f0dfe7344c6042017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-fd3a61903d40198df7d42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-f52ea394c62447ba0a2c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-2d15c5dd9f21ee25a8b42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0290000000-43ced9830abf3b0889c12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-3960000000-a124b587828c84b2b65b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-052f-6920000000-f79eca057fa37add62dd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-cf30b6321a10e54bc2972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-fd3a61903d40198df7d42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-93b094da23dbe116b3a22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0290000000-b6d9ca82e7d5916c44972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-3960000000-99c3dc00031128590eb02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-052f-6910000000-f5544481895e21e260c52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0490000000-660d822f8bfc799c77f32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0090000000-11fe6b653adee3f721e62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0090000000-bf6704c419a85744dd1f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0290000000-88482c33019c893eab432017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-054o-6920000000-14c1278d0b83548097642017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9400000000-c7e923496f3dbedce5412017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-287419b36dc02932bb062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2490000000-1e7448c847d477d1ea812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-27beedea7c7afe3109982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-6e30703a878d7ac95d292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3690000000-df70377ed56503413ca32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9710000000-53724384041859054ef32016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
ChemSpider ID77885
ChEMBL IDCHEMBL521027
KEGG Compound IDC10914
Pubchem Compound ID86367
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34853
CRC / DFC (Dictionary of Food Compounds) IDHYM79-U:HYM79-U
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