diaminopyrimidine-4,6-diol hydrochloride

• ChemBase ID: 121011
• Molecular Formular: C4H7ClN4O2
• Molecular Mass: 178.57698
• Monoisotopic Mass: 178.02575316
• SMILES: n1c(nc(c(c1O)N)O)N.Cl
• Canonical SMILES: Nc1nc(O)c(c(n1)O)N.Cl
• InChI: InChI=1S/C4H6N4O2.ClH/c5-1-2(9)7-4(6)8-3(1)10;/h5H2,(H4,6,7,8,9,10);1H
• InChIKey: IIVYOQGIZSPVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-4,6-diol hydrochloride
• IUPAC Traditional name: diaminopyrimidine-4,6-diol hydrochloride
• Synonyms: 2,5-diaminopyrimidine-4,6-diol hydrochloride

Database IDs

• PubChem SID: 162215364
• PubChem CID: 2733980

CALCULATED PROPERTIES

• Acid pKa: 12.913202
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3475495
• LogD (pH = 7.4): -0.34754738
• Log P: -0.347546
• Molar Refractivity: 36.6579 cm^3
• Polarizability: 12.205416 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl