2,6-diaminoquinazolin-4-ol

• ChemBase ID: 3177
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(N)ccc2nc(N)nc(O)c2c1
• Canonical SMILES: Nc1ccc2c(c1)c(O)nc(n2)N
• InChI: InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
• InChIKey: YCRCNZBZUQLULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminoquinazolin-4-ol
• IUPAC Traditional name: 2,6-diaminoquinazolin-4-ol
• Synonyms: 2,6-Diaminoquinazolin-4(3h)-One

Database IDs

• PubChem SID: 46506640; 160966621
• PubChem CID: 448010

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73590237
• LogD (pH = 7.4): 0.7368763
• Log P: 0.7368889
• Molar Refractivity: 50.4417 cm^3
• Polarizability: 18.925547 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -1.08
• Solubility (Water): 1.45e+01 g/l

DETAILS

DrugBank - DB03505

Drug information: experimental