pyrimido[4,5-d][1,3]diazine-2,4-diol

• ChemBase ID: 186365
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n1c(nc2c(c1O)cncn2)O
• Canonical SMILES: Oc1nc2ncncc2c(n1)O
• InChI: InChI=1S/C6H4N4O2/c11-5-3-1-7-2-8-4(3)9-6(12)10-5/h1-2H,(H2,7,8,9,10,11,12)
• InChIKey: DWFPZDNYWVYUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimido[4,5-d][1,3]diazine-2,4-diol
• IUPAC Traditional name: pyrimido[4,5-d][1,3]diazine-2,4-diol

Database IDs

• PubChem SID: 164242275
• PubChem CID: 932957

CALCULATED PROPERTIES

• Acid pKa: 9.600789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4920374
• LogD (pH = 7.4): 0.48997837
• Log P: 0.49266964
• Molar Refractivity: 41.2589 cm^3
• Polarizability: 14.917377 Å^3
• Polar Surface Area: 92.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds