2-amino-4,7,7-trimethyl-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 28473
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c12c(nc(nc2C)N)CC(CC1=O)(C)C
• Canonical SMILES: Nc1nc2CC(C)(C)CC(=O)c2c(n1)C
• InChI: InChI=1S/C11H15N3O/c1-6-9-7(14-10(12)13-6)4-11(2,3)5-8(9)15/h4-5H2,1-3H3,(H2,12,13,14)
• InChIKey: FCNFBQXZBNJPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,7,7-trimethyl-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
• Synonyms: 2-Amino-4,7,7-trimethyl-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD00981125
• PubChem SID: 160991780
• PubChem CID: 5150602

CALCULATED PROPERTIES

• Acid pKa: 15.783503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7982958
• LogD (pH = 7.4): 0.7998074
• Log P: 0.79982674
• Molar Refractivity: 58.8288 cm^3
• Polarizability: 21.823614 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false