1-(5-cyano-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-methylurea

• ChemBase ID: 255973
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c1(C(=O)N(C(=O)N)C)cc(c(=O)[nH]c1)C#N
• Canonical SMILES: N#Cc1cc(c[nH]c1=O)C(=O)N(C(=O)N)C
• InChI: InChI=1S/C9H8N4O3/c1-13(9(11)16)8(15)6-2-5(3-10)7(14)12-4-6/h2,4H,1H3,(H2,11,16)(H,12,14)
• InChIKey: BQOBKBNNFFBVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyano-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-methylurea
• IUPAC Traditional name: 1-(5-cyano-6-oxo-1H-pyridine-3-carbonyl)-1-methylurea
• Synonyms: N-(aminocarbonyl)-5-cyano-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD10686697
• PubChem SID: 164311883
• PubChem CID: 25312485

CALCULATED PROPERTIES

• Acid pKa: 6.720478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6868421
• LogD (pH = 7.4): -2.2374425
• Log P: -1.6644294
• Molar Refractivity: 54.0596 cm^3
• Polarizability: 19.731712 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.933

Product Information

• Purity: 95%