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

• ChemBase ID: 78771
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: N1(c2ccccc2)C(=O)c2c(cccc2)NC1(CCl)C
• Canonical SMILES: ClCC1(C)Nc2ccccc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H15ClN2O/c1-16(11-17)18-14-10-6-5-9-13(14)15(20)19(16)12-7-3-2-4-8-12/h2-10,18H,11H2,1H3
• InChIKey: WDVPQLGNNTUOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115981
• PubChem SID: 162043534
• PubChem CID: 330495

CALCULATED PROPERTIES

• Acid pKa: 12.160686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1188803
• LogD (pH = 7.4): 4.118873
• Log P: 4.1188807
• Molar Refractivity: 82.0349 cm^3
• Polarizability: 30.684393 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true