2-[2-(methylsulfanyl)pyrimidin-5-yl]ethan-1-amine

• ChemBase ID: 803872
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: C(Cc1cnc(nc1)SC)N
• Canonical SMILES: NCCc1cnc(nc1)SC
• InChI: InChI=1S/C7H11N3S/c1-11-7-9-4-6(2-3-8)5-10-7/h4-5H,2-3,8H2,1H3
• InChIKey: AVNHQGWHNKPLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)pyrimidin-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(methylsulfanyl)pyrimidin-5-yl]ethanamine
• Synonyms: 2-[2-(METHYLSULFANYL)PYRIMIDIN-5-YL]ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2286596
• LogD (pH = 7.4): -1.3991141
• Log P: 0.77116823
• Molar Refractivity: 48.6556 cm^3
• Polarizability: 18.585016 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%