6-methyl-2-oxo-1,2-dihydropyrimidine-4-carbonitrile

• ChemBase ID: 239890
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1(=O)nc(cc([nH]1)C)C#N
• Canonical SMILES: Cc1cc(nc(=O)[nH]1)C#N
• InChI: InChI=1S/C6H5N3O/c1-4-2-5(3-7)9-6(10)8-4/h2H,1H3,(H,8,9,10)
• InChIKey: OTKHLNMEHLPOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,2-dihydropyrimidine-4-carbonitrile
• IUPAC Traditional name: 6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
• Synonyms: 6-methyl-2-oxo-1,2-dihydropyrimidine-4-carbonitrile

Database IDs

• MDL Number: MFCD09755512
• PubChem SID: 164295800
• PubChem CID: 17244521

CALCULATED PROPERTIES

• Acid pKa: 6.6289253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.031515416
• LogD (pH = 7.4): -0.61954623
• Log P: -0.0040489514
• Molar Refractivity: 36.1486 cm^3
• Polarizability: 12.64885 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.297

Product Information

• Purity: 95%