6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 252094
• Molecular Formular: C7H6ClN3O2
• Molecular Mass: 199.59444
• Monoisotopic Mass: 199.01485413
• SMILES: n1(c(=O)n(c(=O)c(c1Cl)C#N)C)C
• Canonical SMILES: N#Cc1c(Cl)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H6ClN3O2/c1-10-5(8)4(3-9)6(12)11(2)7(10)13/h1-2H3
• InChIKey: KTMMEWQJKQBEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
• Synonyms: 6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 69337-31-1
• MDL Number: MFCD00848144
• PubChem SID: 164308004
• PubChem CID: 12205687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07323097
• LogD (pH = 7.4): 0.07323097
• Log P: 0.07323097
• Molar Refractivity: 55.6665 cm^3
• Polarizability: 16.96904 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%