6-chloro-1,3-diphenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 79878
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: n1(c2ccccc2)c(=O)n(c2ccccc2)c(=O)cc1Cl
• Canonical SMILES: Clc1cc(=O)n(c(=O)n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O2/c17-14-11-15(20)19(13-9-5-2-6-10-13)16(21)18(14)12-7-3-1-4-8-12/h1-11H
• InChIKey: JNOZCOIEUNUSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-diphenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-chloro-1,3-diphenylpyrimidine-2,4-dione
• Synonyms: 6-chloro-1,3-diphenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00218516
• PubChem SID: 162044641
• PubChem CID: 2775563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.577289
• LogD (pH = 7.4): 3.5772893
• Log P: 3.5772893
• Molar Refractivity: 90.1681 cm^3
• Polarizability: 30.547358 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true