2-(methylsulfanyl)pyrimidin-5-amine

• ChemBase ID: 803768
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: c1(cnc(nc1)SC)N
• Canonical SMILES: CSc1ncc(cn1)N
• InChI: InChI=1S/C5H7N3S/c1-9-5-7-2-4(6)3-8-5/h2-3H,6H2,1H3
• InChIKey: NRJNAXLXHFQYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidin-5-amine
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidin-5-amine
• Synonyms: 2-(METHYLTHIO)-5-PYRIMIDINAMINE

Database IDs

• CAS Number: 42382-46-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5276878
• LogD (pH = 7.4): 0.5278111
• Log P: 0.52781266
• Molar Refractivity: 40.1276 cm^3
• Polarizability: 14.599614 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%