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

• ChemBase ID: 253289
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c1(C(=O)N(C(=O)NC)C)cc(c(=O)[nH]c1)C#N
• Canonical SMILES: CNC(=O)N(C(=O)c1c[nH]c(=O)c(c1)C#N)C
• InChI: InChI=1S/C10H10N4O3/c1-12-10(17)14(2)9(16)7-3-6(4-11)8(15)13-5-7/h3,5H,1-2H3,(H,12,17)(H,13,15)
• InChIKey: GNUJIEXOIXYPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyano-6-oxo-1,6-dihydropyridine-3-carbonyl)-1,3-dimethylurea
• IUPAC Traditional name: 1-(5-cyano-6-oxo-1H-pyridine-3-carbonyl)-1,3-dimethylurea
• Synonyms: 5-cyano-N-methyl-N-[(methylamino)carbonyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09040423
• PubChem SID: 164309199
• PubChem CID: 16227735

CALCULATED PROPERTIES

• Acid pKa: 6.7204757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4631662
• LogD (pH = 7.4): -2.0137677
• Log P: -1.4407533
• Molar Refractivity: 58.9563 cm^3
• Polarizability: 21.547688 Å^3
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.361

Product Information

• Purity: 95%