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

• ChemBase ID: 78817
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1C(=O)c2c(cccc2)NC1(CCl)C
• Canonical SMILES: ClCC1(C)NC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C10H11ClN2O/c1-10(6-11)12-8-5-3-2-4-7(8)9(14)13-10/h2-5,12H,6H2,1H3,(H,13,14)
• InChIKey: ZIQWEDBPPPUUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116314
• PubChem SID: 162043580
• PubChem CID: 2774310

CALCULATED PROPERTIES

• Acid pKa: 12.801144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.237246
• LogD (pH = 7.4): 2.2372444
• Log P: 2.237246
• Molar Refractivity: 57.3606 cm^3
• Polarizability: 20.945309 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true