N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 269511
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C7H9N3O2/c1-4-9-3-5(6(11)8-2)7(12)10-4/h3H,1-2H3,(H,8,11)(H,9,10,12)
• InChIKey: CLUYKDHIMYCZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD16990650
• PubChem SID: 164325421
• PubChem CID: 50989028

CALCULATED PROPERTIES

• Acid pKa: 11.311826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5051105
• LogD (pH = 7.4): -1.5051546
• Log P: -1.5051074
• Molar Refractivity: 42.1429 cm^3
• Polarizability: 15.874606 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): -1.209

Product Information

• Purity: 95%