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

• ChemBase ID: 78772
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: N1(c2ccc(cc2)C)C(=O)c2c(cccc2)NC1(CCl)C
• Canonical SMILES: ClCC1(C)Nc2ccccc2C(=O)N1c1ccc(cc1)C
• InChI: InChI=1S/C17H17ClN2O/c1-12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-17(20,2)11-18/h3-10,19H,11H2,1-2H3
• InChIKey: ZHWSMZIPTHEVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115983
• PubChem SID: 162043535
• PubChem CID: 330496

CALCULATED PROPERTIES

• Acid pKa: 12.160743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.632302
• LogD (pH = 7.4): 4.6322947
• Log P: 4.632302
• Molar Refractivity: 87.0761 cm^3
• Polarizability: 32.447884 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true