4-amino-6-methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 113028
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: n1c(c(c(nc1SC)C)C#N)N
• Canonical SMILES: CSc1nc(C)c(c(n1)N)C#N
• InChI: InChI=1S/C7H8N4S/c1-4-5(3-8)6(9)11-7(10-4)12-2/h1-2H3,(H2,9,10,11)
• InChIKey: RDUGFVVYQOPZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-6-methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 89853-27-0
• PubChem SID: 162098363
• PubChem CID: 58296336

CALCULATED PROPERTIES

• Acid pKa: 18.355803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.107989
• LogD (pH = 7.4): 1.1097145
• Log P: 1.1097366
• Molar Refractivity: 50.7542 cm^3
• Polarizability: 18.209568 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239 °C

Product Information

• Purity: >97%