2-amino-8-methyl-1,4-dihydroquinazolin-4-one

• ChemBase ID: 1595
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1c(C)c2[nH]c(N)nc(=O)c2cc1
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)
• InChIKey: NLLZAHIPYDRNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-methyl-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: C9H9N3O
• Synonyms: 2-Amino-8-Methylquinazolin-4(3h)-One

Database IDs

• PubChem SID: 46507584; 160965052
• PubChem CID: 448488

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5124805
• LogD (pH = 7.4): 1.5261742
• Log P: 1.5280938
• Molar Refractivity: 50.7965 cm^3
• Polarizability: 18.096838 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.73
• LOG S: -2.2
• Solubility (Water): 1.12e+00 g/l

DETAILS

DrugBank - DB01825

Drug information: experimental