N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase ID: 246107
• Molecular Formular: C5H7N3O4S
• Molecular Mass: 205.19178
• Monoisotopic Mass: 205.01572672
• SMILES: c1(S(=O)(=O)NC)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N3O4S/c1-6-13(11,12)3-2-7-5(10)8-4(3)9/h2,6H,1H3,(H2,7,8,9,10)
• InChIKey: PKIRXZLODYGLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC Traditional name: N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-sulfonamide
• Synonyms: N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

Database IDs

• MDL Number: MFCD00791451
• PubChem SID: 164302017
• PubChem CID: 43173134

CALCULATED PROPERTIES

• Acid pKa: 7.7730737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9708968
• LogD (pH = 7.4): -2.1030042
• Log P: -1.9688432
• Molar Refractivity: 43.0104 cm^3
• Polarizability: 17.00483 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -1.317

Product Information

• Purity: 95%