4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 293012
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: CNc1c(cnc(SC)n1)C#N
• Canonical SMILES: CNc1nc(SC)ncc1C#N
• InChI: InChI=1S/C7H8N4S/c1-9-6-5(3-8)4-10-7(11-6)12-2/h4H,1-2H3,(H,9,10,11)
• InChIKey: JXLBJMVSMOLNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-(Methylamino)-2-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 185040-27-1
• PubChem SID: 180678543
• PubChem CID: 10678934

CALCULATED PROPERTIES

• Acid pKa: 18.179098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.279897
• LogD (pH = 7.4): 1.2800683
• Log P: 1.2800704
• Molar Refractivity: 51.6561 cm^3
• Polarizability: 18.284399 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%