1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase ID: 114411
• Molecular Formular: C7H9ClN2O4S
• Molecular Mass: 252.67536
• Monoisotopic Mass: 251.99715546
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)S(=O)(=O)Cl
• Canonical SMILES: O=c1n(C)c(C)c(c(=O)n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClN2O4S/c1-4-5(15(8,13)14)6(11)10(3)7(12)9(4)2/h1-3H3
• InChIKey: GZEPSAUGHMMJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonyl chloride
• Synonyms: 1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09044540
• PubChem SID: 162099341
• PubChem CID: 16772227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20282216
• LogD (pH = 7.4): -0.20282216
• Log P: -0.20282216
• Molar Refractivity: 55.7625 cm^3
• Polarizability: 21.430382 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.577

Product Information

• Purity: 95+%