5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 80068
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)c1ccccc1)Cl)C
• Canonical SMILES: O=C(c1c(Cl)n(C)c(=O)n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C13H11ClN2O3/c1-15-11(14)9(12(18)16(2)13(15)19)10(17)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: UERWFHMCHQGBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-benzoyl-6-chloro-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00276345
• PubChem SID: 162067188
• PubChem CID: 2775770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6028545
• LogD (pH = 7.4): 1.6028545
• Log P: 1.6028545
• Molar Refractivity: 80.5043 cm^3
• Polarizability: 26.635164 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true