2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 123901
• Molecular Formular: C12H8Cl2N4O
• Molecular Mass: 295.12412
• Monoisotopic Mass: 294.00751626
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Clc1ncn(c1Cl)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H8Cl2N4O/c13-10-11(14)18(6-15-10)5-9-16-8-4-2-1-3-7(8)12(19)17-9/h1-4,6H,5H2,(H,16,17,19)
• InChIKey: AOFNKHNDOTWDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(4,5-dichloroimidazol-1-yl)methyl]-3H-quinazolin-4-one
• Synonyms: 2-((4,5-dichloro-1H-imidazol-1-yl)methyl)quinazolin-4(3H)-one

Database IDs

• PubChem SID: 162218254
• PubChem CID: 49651916

CALCULATED PROPERTIES

• Acid pKa: 9.588653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6949921
• LogD (pH = 7.4): 1.6940022
• Log P: 1.6964985
• Molar Refractivity: 75.4123 cm^3
• Polarizability: 27.219505 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true