(2,4-diaminopyrimidin-5-yl)methanol

• ChemBase ID: 811839
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: C(O)c1c(nc(nc1)N)N
• Canonical SMILES: OCc1cnc(nc1N)N
• InChI: InChI=1S/C5H8N4O/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2,(H4,6,7,8,9)
• InChIKey: MMDZZHAZMNJFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diaminopyrimidin-5-yl)methanol
• IUPAC Traditional name: (2,4-diaminopyrimidin-5-yl)methanol
• Synonyms: 2,4-DIAMINO-5-PYRIMIDINEMETHANOL

Database IDs

• CAS Number: 20781-06-0

CALCULATED PROPERTIES

• Acid pKa: 14.520817
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3549583
• LogD (pH = 7.4): -1.2802628
• Log P: -1.1022227
• Molar Refractivity: 39.1985 cm^3
• Polarizability: 13.334528 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%