2-amino-6-methylpyrimidine-4-thiol

• ChemBase ID: 84120
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(nc(cc1S)C)N
• Canonical SMILES: Cc1cc(S)nc(n1)N
• InChI: InChI=1S/C5H7N3S/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
• InChIKey: VWMGCVRJTGJRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylpyrimidine-4-thiol
• IUPAC Traditional name: 2-amino-6-methylpyrimidine-4-thiol
• Synonyms: 2-amino-6-methylpyrimidine-4-thiol

Database IDs

• MDL Number: MFCD00278638
• PubChem SID: 162071236
• PubChem CID: 2781477

CALCULATED PROPERTIES

• Acid pKa: 7.442649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70782495
• LogD (pH = 7.4): 0.45280185
• Log P: 0.7186304
• Molar Refractivity: 40.2835 cm^3
• Polarizability: 14.507251 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true