2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 78773
• Molecular Formular: C16H14Cl2N2O
• Molecular Mass: 321.20116
• Monoisotopic Mass: 320.04831844
• SMILES: N1(c2ccc(cc2)Cl)C(=O)c2c(cccc2)NC1(CCl)C
• Canonical SMILES: ClCC1(C)Nc2ccccc2C(=O)N1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H14Cl2N2O/c1-16(10-17)19-14-5-3-2-4-13(14)15(21)20(16)12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3
• InChIKey: PDHJWVYMASMEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1,2,3,4-tetrahydroquinazolin-4-one

Database IDs

• MDL Number: MFCD00107524
• PubChem SID: 162043536
• PubChem CID: 330497

CALCULATED PROPERTIES

• Acid pKa: 12.160687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.722925
• LogD (pH = 7.4): 4.722918
• Log P: 4.722925
• Molar Refractivity: 86.8397 cm^3
• Polarizability: 32.566063 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true