N-(5-bromopyrimidin-2-yl)-N-(methoxymethyl)methanesulfonamide

• ChemBase ID: 290634
• Molecular Formular: C7H10BrN3O3S
• Molecular Mass: 296.1416
• Monoisotopic Mass: 294.9626242
• SMILES: CS(=O)(=O)N(c1ncc(Br)cn1)COC
• Canonical SMILES: COCN(S(=O)(=O)C)c1ncc(cn1)Br
• InChI: InChI=1S/C7H10BrN3O3S/c1-14-5-11(15(2,12)13)7-9-3-6(8)4-10-7/h3-4H,5H2,1-2H3
• InChIKey: MJPNUSBHYXBRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyrimidin-2-yl)-N-(methoxymethyl)methanesulfonamide
• IUPAC Traditional name: N-(5-bromopyrimidin-2-yl)-N-(methoxymethyl)methanesulfonamide
• Synonyms: N-(5-Bromopyrimidin-2-yl)-N-(methoxymethyl)methanesulfonamide

Database IDs

• CAS Number: 1311197-89-3
• PubChem SID: 180676165
• PubChem CID: 54758849

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15721479
• LogD (pH = 7.4): 0.15721479
• Log P: 0.15721479
• Molar Refractivity: 57.724 cm^3
• Polarizability: 23.222088 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%