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

• ChemBase ID: 124057
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(nc(nc1O)C)O)N
• Canonical SMILES: Cc1nc(O)c(c(n1)O)N
• InChI: InChI=1S/C5H7N3O2/c1-2-7-4(9)3(6)5(10)8-2/h6H2,1H3,(H2,7,8,9,10)
• InChIKey: YICLTNFWMVEECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylpyrimidine-4,6-diol
• IUPAC Traditional name: 5-amino-2-methylpyrimidine-4,6-diol
• Synonyms: 5-amino-2-methylpyrimidine-4,6-diol

Database IDs

• PubChem SID: 162218410
• PubChem CID: 13445890

CALCULATED PROPERTIES

• Acid pKa: 12.798318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46785846
• LogD (pH = 7.4): 0.46785718
• Log P: 0.46785888
• Molar Refractivity: 36.6359 cm^3
• Polarizability: 12.770476 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true