4-amino-2-(methylsulfanyl)pyrimidine-5-carboxamide

• ChemBase ID: 89144
• Molecular Formular: C6H8N4OS
• Molecular Mass: 184.21892
• Monoisotopic Mass: 184.0418819
• SMILES: n1c(nc(c(c1)C(=O)N)N)SC
• Canonical SMILES: CSc1ncc(c(n1)N)C(=O)N
• InChI: InChI=1S/C6H8N4OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3,(H2,8,11)(H2,7,9,10)
• InChIKey: AONIFFIPDOWSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxamide
• Synonyms: 4-Amino-2-(methylthio)pyrimidine-5-carboxamide 95+%; 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxamide

Database IDs

• CAS Number: 89533-28-8
• MDL Number: MFCD00126685
• PubChem SID: 162076028
• PubChem CID: 225432

CALCULATED PROPERTIES

• Acid pKa: 12.956104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58084136
• LogD (pH = 7.4): 0.6223538
• Log P: 0.6229105
• Molar Refractivity: 49.5195 cm^3
• Polarizability: 17.501183 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C; 250(dec.)°C
• Hydrophobicity(logP): -2.6

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%