5-bromo-N-(4-methoxyphenyl)pyrimidin-2-amine

• ChemBase ID: 812598
• Molecular Formular: C11H10BrN3O
• Molecular Mass: 280.1206
• Monoisotopic Mass: 279.00072396
• SMILES: c1(cnc(nc1)Nc1ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(cn1)Br
• InChI: InChI=1S/C11H10BrN3O/c1-16-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h2-7H,1H3,(H,13,14,15)
• InChIKey: PIZLSMJOHGYINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(4-methoxyphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(4-methoxyphenyl)pyrimidin-2-amine
• Synonyms: 5-BROMO-N-(4-METHOXYPHENYL)PYRIMIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 13.754309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7795095
• LogD (pH = 7.4): 2.7795281
• Log P: 2.7795286
• Molar Refractivity: 65.2405 cm^3
• Polarizability: 24.61417 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%