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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:46:51 UTC
Update Date2022-03-07 02:54:15 UTC
HMDB IDHMDB0034853
Secondary Accession Numbers
  • HMDB34853
Metabolite Identification
Common NameCyprodinil
DescriptionCyprodinil, also known as HSDB 7019, 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 Cyprodinil.
Structure
Data?1563862625
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 Weight225.289
Monoisotopic Molecular Weight225.126597495
IUPAC Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
Traditional Namecyprodinil
CAS Registry Number121552-61-2
SMILES
CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling Point405.99 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.013 mg/mL at 25 °CNot Available
LogP4.00Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.21931661259
DarkChem[M-H]-155.1831661259
DeepCCS[M+H]+153.51930932474
DeepCCS[M-H]-151.12530932474
DeepCCS[M-2H]-184.20330932474
DeepCCS[M+Na]+159.57630932474
AllCCS[M+H]+152.732859911
AllCCS[M+H-H2O]+148.632859911
AllCCS[M+NH4]+156.432859911
AllCCS[M+Na]+157.532859911
AllCCS[M-H]-157.632859911
AllCCS[M+Na-2H]-157.232859911
AllCCS[M+HCOO]-156.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyprodinilCC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC13026.1Standard polar33892256
CyprodinilCC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC11949.9Standard non polar33892256
CyprodinilCC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC12016.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyprodinil,1TMS,isomer #1CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N12087.4Semi standard non polar33892256
Cyprodinil,1TMS,isomer #1CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C)=N12016.2Standard non polar33892256
Cyprodinil,1TBDMS,isomer #1CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N12272.6Semi standard non polar33892256
Cyprodinil,1TBDMS,isomer #1CC1=CC(C2CC2)=NC(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N12238.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyprodinil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-6950000000-f17fce1a96ed5bde30a52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyprodinil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00fr-4290000000-f088b7fef390e663204d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0490000000-8f88a41f0dfe7344c6042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-fd3a61903d40198df7d42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-f52ea394c62447ba0a2c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-2d15c5dd9f21ee25a8b42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0290000000-43ced9830abf3b0889c12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-3960000000-a124b587828c84b2b65b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-052f-6920000000-f79eca057fa37add62dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-cf30b6321a10e54bc2972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-fd3a61903d40198df7d42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0090000000-93b094da23dbe116b3a22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0290000000-b6d9ca82e7d5916c44972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-3960000000-99c3dc00031128590eb02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-052f-6910000000-f5544481895e21e260c52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-ITFT , positive-QTOFsplash10-004i-0490000000-660d822f8bfc799c77f32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOFsplash10-004i-0090000000-11fe6b653adee3f721e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOFsplash10-004i-0090000000-bf6704c419a85744dd1f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOFsplash10-004i-0290000000-88482c33019c893eab432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOFsplash10-054o-6920000000-14c1278d0b83548097642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyprodinil LC-ESI-QQ , positive-QTOFsplash10-0006-9400000000-c7e923496f3dbedce5412017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 10V, Positive-QTOFsplash10-004i-0190000000-287419b36dc02932bb062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 20V, Positive-QTOFsplash10-004i-2490000000-1e7448c847d477d1ea812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 40V, Positive-QTOFsplash10-00kf-9400000000-27beedea7c7afe3109982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 10V, Negative-QTOFsplash10-00di-0090000000-6e30703a878d7ac95d292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 20V, Negative-QTOFsplash10-00di-3690000000-df70377ed56503413ca32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyprodinil 40V, Negative-QTOFsplash10-0006-9710000000-53724384041859054ef32016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB013419
KNApSAcK IDNot Available
Chemspider ID77885
KEGG Compound IDC10914
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86367
PDB IDNot Available
ChEBI ID4045
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1664201
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.. .