diaminopyrimidine-4,6-diol

• ChemBase ID: 1803
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: Nc1nc(O)c(N)c(O)n1
• Canonical SMILES: Nc1nc(O)c(c(n1)O)N
• InChI: InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
• InChIKey: HWSJQFCTYLBBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-4,6-diol
• IUPAC Traditional name: diaminopyrimidine-4,6-diol
• Synonyms: 2,4-Diamino-4,6-Dihydroxypyrimidine

Database IDs

• PubChem SID: 160965259; 46506204
• PubChem CID: 2733981

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613195
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.34754947
• LogD (pH = 7.4): -0.3475463
• 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

ALOGPS 2.1

• Log P: -1.25
• LOG S: -0.58
• Solubility (Water): 3.78e+01 g/l

DETAILS

DrugBank - DB02037

Drug information: experimental