2,4-diamino-6-methylpyrimidine-5-sulfonamide

• ChemBase ID: 275983
• Molecular Formular: C5H9N5O2S
• Molecular Mass: 203.22226
• Monoisotopic Mass: 203.04769555
• SMILES: c1(S(=O)(=O)N)c(nc(nc1C)N)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N)S(=O)(=O)N
• InChI: InChI=1S/C5H9N5O2S/c1-2-3(13(8,11)12)4(6)10-5(7)9-2/h1H3,(H2,8,11,12)(H4,6,7,9,10)
• InChIKey: VEEOAKSPRJMYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381995
• PubChem SID: 164331893
• PubChem CID: 54593946

CALCULATED PROPERTIES

• Acid pKa: 10.329393
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.665984
• LogD (pH = 7.4): -1.5988722
• Log P: -1.597472
• Molar Refractivity: 49.132 cm^3
• Polarizability: 18.04263 Å^3
• Polar Surface Area: 137.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.049

Product Information

• Purity: 95%