3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3- HYDROXYBENZYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE (CHEM005427)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:02 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005427
Identification
Common Name3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3- HYDROXYBENZYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H23N5O4
Average Molecular Mass409.446 g/mol
Monoisotopic Mass409.175 g/mol
CAS Registry Number1217341-48-4
IUPAC Name3-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
Traditional Name3-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl}-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1=C(CN2C=C(C=N2)N2C(=O)N(CC3=CC(O)=CC=C3)C(C)(C)C2=O)C(C)=NO1
InChI IdentifierInChI=1S/C21H23N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(3,4)25(20(26)29)10-15-6-5-7-17(27)8-15/h5-9,11,27H,10,12H2,1-4H3
InChI KeyXQKWOHNWLKRKNA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentHydantoins
Alternative Parents
Substituents
  • Hydantoin
  • Alpha-amino acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ureide
  • Phenol
  • N-acyl urea
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrazole
  • Isoxazole
  • Dicarboximide
  • Azole
  • Urea
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.2 g/LALOGPS
logP2.34ALOGPS
logP1.93ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area104.7 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity121.12 m³·mol⁻¹ChemAxon
Polarizability42.5 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0291800000-71044dbcf009c06b7067Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1369200000-3a44c9a5a3d829ddcd2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-5900000000-8d4bbada5058745a4c9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0411900000-0b04acdd2ee93ac16b29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-0900000000-e1eb177096dab43578ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-5900000000-5079a49b8eecfecc2c9bSpectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID53374958
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available