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

• ChemBase ID: 91826
• Molecular Formular: C6H7BrN2OS
• Molecular Mass: 235.10158
• Monoisotopic Mass: 233.94624585
• SMILES: n1c(nc(c(c1)Br)SC)OC
• Canonical SMILES: COc1ncc(c(n1)SC)Br
• InChI: InChI=1S/C6H7BrN2OS/c1-10-6-8-3-4(7)5(9-6)11-2/h3H,1-2H3
• InChIKey: RUALHKGODQGZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-4-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-methoxy-4-(methylsulfanyl)pyrimidine
• Synonyms: 5-Bromo-2-methoxy-4-(methylthio)pyrimidine

Database IDs

• CAS Number: 59549-52-9
• MDL Number: MFCD07781219
• PubChem SID: 162078524
• PubChem CID: 12264797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5622742
• LogD (pH = 7.4): 2.5622776
• Log P: 2.5622776
• Molar Refractivity: 49.8267 cm^3
• Polarizability: 18.925055 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%