2-chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide

• ChemBase ID: 33915
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: c12c(nc(NC(=O)CCl)nc2)CC(CC1=O)(C)C
• Canonical SMILES: ClCC(=O)Nc1ncc2c(n1)CC(CC2=O)(C)C
• InChI: InChI=1S/C12H14ClN3O2/c1-12(2)3-8-7(9(17)4-12)6-14-11(15-8)16-10(18)5-13/h6H,3-5H2,1-2H3,(H,14,15,16,18)
• InChIKey: LLIQJOJOQXMOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)acetamide
• Synonyms: 2-Chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide

Database IDs

• MDL Number: MFCD03194477
• PubChem SID: 160997222
• PubChem CID: 3818431

CALCULATED PROPERTIES

• Acid pKa: 11.794672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2724363
• LogD (pH = 7.4): 1.27242
• Log P: 1.2724367
• Molar Refractivity: 69.1531 cm^3
• Polarizability: 25.710949 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false