[2-(methylsulfanyl)pyrimidin-5-yl]methanamine

• ChemBase ID: 803599
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: C(N)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN
• InChI: InChI=1S/C6H9N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,2,7H2,1H3
• InChIKey: RURKOVGIEFADMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(methylsulfanyl)pyrimidin-5-yl]methanamine
• Synonyms: 1-[2-(METHYLTHIO)PYRIMIDIN-5-YL]METHANAMINE

Database IDs

• CAS Number: 762219-70-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.378771
• LogD (pH = 7.4): -0.9680817
• Log P: 0.48250705
• Molar Refractivity: 43.9006 cm^3
• Polarizability: 16.818293 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%