2,4-dihydroxypyrimidine-5-carbonitrile

• ChemBase ID: 86215
• Molecular Formular: C5H3N3O2
• Molecular Mass: 137.09622
• Monoisotopic Mass: 137.02252635
• SMILES: n1c(ncc(c1O)C#N)O
• Canonical SMILES: N#Cc1cnc(nc1O)O
• InChI: InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)
• InChIKey: HAUXRJCZDHHADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dihydroxypyrimidine-5-carbonitrile
• Synonyms: 2,4-Dihydroxypyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00128255
• PubChem SID: 162073331
• PubChem CID: 78145

CALCULATED PROPERTIES

• Acid pKa: 11.327587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57194394
• LogD (pH = 7.4): 0.57189393
• Log P: 0.57194453
• Molar Refractivity: 32.6652 cm^3
• Polarizability: 11.73441 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant