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

• ChemBase ID: 124612
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)c2c(NC1CC(C)C)cccc2)C
• Canonical SMILES: CC(CC1Nc2ccccc2C(=O)N1C)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)8-12-14-11-7-5-4-6-10(11)13(16)15(12)3/h4-7,9,12,14H,8H2,1-3H3
• InChIKey: NGUZNKWTSCVVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218965
• PubChem CID: 51052027

CALCULATED PROPERTIES

• Acid pKa: 13.879352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9305625
• LogD (pH = 7.4): 2.9305859
• Log P: 2.930586
• Molar Refractivity: 66.4248 cm^3
• Polarizability: 24.618195 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds