2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 120157
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)NC(Nc2c1cccc2)CC(C)C
• Canonical SMILES: CC(CC1NC(=O)c2c(N1)cccc2)C
• InChI: InChI=1S/C12H16N2O/c1-8(2)7-11-13-10-6-4-3-5-9(10)12(15)14-11/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)
• InChIKey: SDHMYLCDQYWQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(2-methylpropyl)-2,3-dihydro-1H-quinazolin-4-one
• Synonyms: 2-isobutyl-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• PubChem SID: 162214510
• PubChem CID: 52997035

CALCULATED PROPERTIES

• Acid pKa: 14.049807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.706887
• LogD (pH = 7.4): 2.70691
• Log P: 2.7069101
• Molar Refractivity: 61.5281 cm^3
• Polarizability: 22.7762 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds