1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonamide

• ChemBase ID: 277138
• Molecular Formular: C8H8N4O4S
• Molecular Mass: 256.23852
• Monoisotopic Mass: 256.02662576
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)N)c2)C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1cc(cn2)S(=O)(=O)N)C
• InChI: InChI=1S/C8H8N4O4S/c1-12-6-5(7(13)11-8(12)14)2-4(3-10-6)17(9,15)16/h2-3H,1H3,(H2,9,15,16)(H,11,13,14)
• InChIKey: GXAJCJPVTSSFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-sulfonamide
• Synonyms: 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonamide

Database IDs

• MDL Number: MFCD20233453
• PubChem SID: 164333048
• PubChem CID: 54594511

CALCULATED PROPERTIES

• Acid pKa: 8.754436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.406403
• LogD (pH = 7.4): -1.4243124
• Log P: -1.4061705
• Molar Refractivity: 57.2065 cm^3
• Polarizability: 21.975063 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): -0.888

Product Information

• Purity: 95%