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

• ChemBase ID: 72331
• Molecular Formular: C6H8ClN3O4S
• Molecular Mass: 253.66342
• Monoisotopic Mass: 252.99240443
• SMILES: n1(c(=O)n(c(c(c1=O)S(=O)(=O)Cl)N)C)C
• Canonical SMILES: O=c1n(C)c(N)c(c(=O)n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H8ClN3O4S/c1-9-4(8)3(15(7,13)14)5(11)10(2)6(9)12/h8H2,1-2H3
• InChIKey: RRPBSQISNAFDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-sulfonyl chloride
• Synonyms: 6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonyl chloride; 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09046772
• PubChem SID: 162037361
• PubChem CID: 16228938

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9060947
• LogD (pH = 7.4): -0.9060942
• Log P: -0.9060942
• Molar Refractivity: 62.8794 cm^3
• Polarizability: 20.805153 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.743

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%