2-(dichloromethyl)-3-(2,4-dimethylphenyl)-2-methyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 78770
• Molecular Formular: C18H18Cl2N2O
• Molecular Mass: 349.25432
• Monoisotopic Mass: 348.07961857
• SMILES: N1(c2c(cc(cc2)C)C)C(Nc2c(cccc2)C1=O)(C(Cl)Cl)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)c2ccccc2NC1(C)C(Cl)Cl
• InChI: InChI=1S/C18H18Cl2N2O/c1-11-8-9-15(12(2)10-11)22-16(23)13-6-4-5-7-14(13)21-18(22,3)17(19)20/h4-10,17,21H,1-3H3
• InChIKey: RBFKZKFTMSTAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115980
• PubChem SID: 162043533
• PubChem CID: 2774251

CALCULATED PROPERTIES

• Acid pKa: 11.465526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.814423
• LogD (pH = 7.4): 5.8143883
• Log P: 5.8144236
• Molar Refractivity: 97.1714 cm^3
• Polarizability: 36.057076 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false