N-(2,6-diacetamido-5-nitrosopyrimidin-4-yl)acetamide

• ChemBase ID: 110909
• Molecular Formular: C10H12N6O4
• Molecular Mass: 280.24008
• Monoisotopic Mass: 280.09200289
• SMILES: CC(=O)Nc1nc(NC(=O)C)c(N=O)c(NC(=O)C)n1
• Canonical SMILES: O=Nc1c(NC(=O)C)nc(nc1NC(=O)C)NC(=O)C
• InChI: InChI=1S/C10H12N6O4/c1-4(17)11-8-7(16-20)9(12-5(2)18)15-10(14-8)13-6(3)19/h1-3H3,(H3,11,12,13,14,15,17,18,19)
• InChIKey: RQMUGTHVETWKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-diacetamido-5-nitrosopyrimidin-4-yl)acetamide
• IUPAC Traditional name: N-(2,6-diacetamido-5-nitrosopyrimidin-4-yl)acetamide
• Synonyms: 5-NITROSO-2,4,6-TRIACETAMIDOPYRIMIDINE

Database IDs

• CAS Number: 1090-42-2
• PubChem SID: 162096074
• PubChem CID: 318594

CALCULATED PROPERTIES

• Acid pKa: 10.649651
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2917274
• LogD (pH = 7.4): -0.2919565
• Log P: -0.2917243
• Molar Refractivity: 73.4577 cm^3
• Polarizability: 24.497534 Å^3
• Polar Surface Area: 142.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216917

MP Biomedicals Rare Chemical collection