N-(1-benzylpiperidin-4-yl)-5-bromopyrimidin-2-amine

• ChemBase ID: 812613
• Molecular Formular: C16H19BrN4
• Molecular Mass: 347.25286
• Monoisotopic Mass: 346.07930863
• SMILES: N(c1ncc(cn1)Br)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Brc1cnc(nc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H19BrN4/c17-14-10-18-16(19-11-14)20-15-6-8-21(9-7-15)12-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,18,19,20)
• InChIKey: XTDIPZRQXCCSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-5-bromopyrimidin-2-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-5-bromopyrimidin-2-amine
• Synonyms: (1-BENZYL-PIPERIDIN-4-YL)-(5-BROMO-PYRIMIDIN-2-YL)-AMINE

CALCULATED PROPERTIES

• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.035011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18044226
• LogD (pH = 7.4): 1.5651346
• Log P: 2.7213314
• Molar Refractivity: 90.5486 cm^3
• Polarizability: 33.83394 Å^3

PROPERTIES

Product Information

• Purity: 98%