N-(5-bromopyrimidin-2-yl)-4-methoxybenzamide

• ChemBase ID: 813602
• Molecular Formular: C12H10BrN3O2
• Molecular Mass: 308.1307
• Monoisotopic Mass: 306.99563858
• SMILES: c1(ccc(cc1)OC)C(=O)Nc1ncc(cn1)Br
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ncc(cn1)Br
• InChI: InChI=1S/C12H10BrN3O2/c1-18-10-4-2-8(3-5-10)11(17)16-12-14-6-9(13)7-15-12/h2-7H,1H3,(H,14,15,16,17)
• InChIKey: QJFAWWCAJOIMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyrimidin-2-yl)-4-methoxybenzamide
• IUPAC Traditional name: N-(5-bromopyrimidin-2-yl)-4-methoxybenzamide
• Synonyms: N-(5-BROMO-2-PYRIMIDINYL)-4-METHOXYBENZENECARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 12.1251955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4314876
• LogD (pH = 7.4): 2.43148
• Log P: 2.4314876
• Molar Refractivity: 72.2878 cm^3
• Polarizability: 26.561628 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%