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

• ChemBase ID: 802486
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C)N
• Canonical SMILES: O=C1CCc2c(C1)nc(nc2C)N
• InChI: InChI=1S/C9H11N3O/c1-5-7-3-2-6(13)4-8(7)12-9(10)11-5/h2-4H2,1H3,(H2,10,11,12)
• InChIKey: LAYRBWCZNQWLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 2-amino-4-methyl-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 2-AMINO-4-METHYL-5,6,7,8-TETRAHYDROQUINAZOLIN-7-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.557465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67839235
• LogD (pH = 7.4): 0.68970597
• Log P: 0.6898525
• Molar Refractivity: 49.7118 cm^3
• Polarizability: 18.166325 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%