2-amino-5-methylpyrimidine-4,6-diol

• ChemBase ID: 81900
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(c(c(nc1N)O)C)O
• Canonical SMILES: Nc1nc(O)c(c(n1)O)C
• InChI: InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h1H3,(H4,6,7,8,9,10)
• InChIKey: OTFOORSARCXWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylpyrimidine-4,6-diol; 6-chloro-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-amino-5-methylpyrimidine-4,6-diol; 6-chloro-2-methylpyrimidin-4-amine
• Synonyms: 2-amino-5-methylpyrimidine-4,6-diol; 2-AMINO-4,6-DIHYDROXY-5-METHYLPYRIMIDINE; 4-Amino-6-chloro-2-methylpyrimidine

Database IDs

• CAS Number: 1749-68-4; 55477-35-5; 6627-65-2
• MDL Number: MFCD00023257
• PubChem SID: 162069019
• PubChem CID: 81111

CALCULATED PROPERTIES

• Acid pKa: 12.507028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9947978
• LogD (pH = 7.4): 0.99479795
• Log P: 0.99480134
• Molar Refractivity: 36.9987 cm^3
• Polarizability: 12.768787 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true