N-benzyl-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 288807
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: CSc1nccc(NCc2ccccc2)n1
• Canonical SMILES: CSc1nccc(n1)NCc1ccccc1
• InChI: InChI=1S/C12H13N3S/c1-16-12-13-8-7-11(15-12)14-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14,15)
• InChIKey: XKXIAFTYXCCCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: N-benzyl-2-(methylthio)pyrimidin-4-amine

Database IDs

• CAS Number: 91719-61-8
• PubChem SID: 180674338
• PubChem CID: 13680199

CALCULATED PROPERTIES

• Acid pKa: 18.65938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7982874
• LogD (pH = 7.4): 3.1414256
• Log P: 3.1484473
• Molar Refractivity: 70.5471 cm^3
• Polarizability: 26.029629 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%