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

• ChemBase ID: 243552
• Molecular Formular: C4H5N3O4S
• Molecular Mass: 191.1652
• Monoisotopic Mass: 191.00007666
• SMILES: c1(S(=O)(=O)N)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N
• InChI: InChI=1S/C4H5N3O4S/c5-12(10,11)2-1-6-4(9)7-3(2)8/h1H,(H2,5,10,11)(H2,6,7,8,9)
• InChIKey: KDRFQWXSVKKJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00791450
• PubChem SID: 164299462
• PubChem CID: 73270

CALCULATED PROPERTIES

• Acid pKa: 7.8219924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1943555
• LogD (pH = 7.4): -2.3147738
• Log P: -2.1925192
• Molar Refractivity: 38.1137 cm^3
• Polarizability: 15.213128 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): -2.033

Product Information

• Purity: 95%