5-bromo-4-methoxy-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 92113
• Molecular Formular: C6H7BrN2OS
• Molecular Mass: 235.10158
• Monoisotopic Mass: 233.94624585
• SMILES: n1c(nc(c(c1)Br)OC)SC
• Canonical SMILES: COc1nc(SC)ncc1Br
• InChI: InChI=1S/C6H7BrN2OS/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
• InChIKey: OZARIZHUDBYVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-methoxy-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-Bromo-4-methoxy-2-(methylsulphanyl)pyrimidine; 5-Bromo-4-methoxy-2-(methylmercapto)pyrimidine; 5-Bromo-4-methoxy-2-(methylthio)pyrimidine; 5-BROMO-2-(METHYLTHIO)-4-METHOXYPYRIMIDINE

Database IDs

• CAS Number: 81560-09-0
• MDL Number: MFCD07781215
• PubChem SID: 162078811
• PubChem CID: 12864090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.561879
• LogD (pH = 7.4): 2.5622725
• Log P: 2.5622776
• Molar Refractivity: 49.8267 cm^3
• Polarizability: 18.935211 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%