4-hydroxy-2,6-dimethylpyrimidine-5-carbonitrile

• ChemBase ID: 804317
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(c(nc(nc1C)C)O)C#N
• Canonical SMILES: N#Cc1c(C)nc(nc1O)C
• InChI: InChI=1S/C7H7N3O/c1-4-6(3-8)7(11)10-5(2)9-4/h1-2H3,(H,9,10,11)
• InChIKey: DRUMUCBBNROIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylpyrimidine-5-carbonitrile
• Synonyms: 4-HYDROXY-2,6-DIMETHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 128199-32-6

CALCULATED PROPERTIES

• Acid pKa: 11.0700865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9559871
• LogD (pH = 7.4): 0.955898
• Log P: 0.9559883
• Molar Refractivity: 39.9542 cm^3
• Polarizability: 14.548411 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%