5-methoxyquinazoline-2,4-diamine

• ChemBase ID: 79450
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c(c2c(nc1N)cccc2OC)N
• Canonical SMILES: COc1cccc2c1c(N)nc(n2)N
• InChI: InChI=1S/C9H10N4O/c1-14-6-4-2-3-5-7(6)8(10)13-9(11)12-5/h2-4H,1H3,(H4,10,11,12,13)
• InChIKey: FYEWYRWGCVGNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyquinazoline-2,4-diamine
• IUPAC Traditional name: 5-methoxyquinazoline-2,4-diamine
• Synonyms: 2,4-Diamino-5-methoxyquinazoline

Database IDs

• MDL Number: MFCD00665830
• PubChem SID: 162044213
• PubChem CID: 213752

CALCULATED PROPERTIES

• Acid pKa: 16.54838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79146475
• LogD (pH = 7.4): 0.44820768
• Log P: 0.88278294
• Molar Refractivity: 54.924 cm^3
• Polarizability: 20.833263 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant