2,4-diamino-6-methylpyrimidine-5-sulfonyl chloride

• ChemBase ID: 275982
• Molecular Formular: C5H7ClN4O2S
• Molecular Mass: 222.65268
• Monoisotopic Mass: 221.99782416
• SMILES: S(=O)(=O)(c1c(nc(nc1C)N)N)Cl
• Canonical SMILES: Nc1nc(C)c(c(n1)N)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN4O2S/c1-2-3(13(6,11)12)4(7)10-5(8)9-2/h1H3,(H4,7,8,9,10)
• InChIKey: BGFSGYKXNLLHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-6-methylpyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 2,4-diamino-6-methylpyrimidine-5-sulfonyl chloride
• Synonyms: 2,4-diamino-6-methylpyrimidine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19381994
• PubChem SID: 164331892
• PubChem CID: 54593945

CALCULATED PROPERTIES

• Acid pKa: 15.149685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27500293
• LogD (pH = 7.4): -0.25742856
• Log P: -0.2571997
• Molar Refractivity: 51.1683 cm^3
• Polarizability: 18.857895 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.809

Product Information

• Purity: 95%