5-bromo-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 812609
• Molecular Formular: C14H13BrN4
• Molecular Mass: 317.18382
• Monoisotopic Mass: 316.03235844
• SMILES: N(CCc1c[nH]c2c1cccc2)c1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H13BrN4/c15-11-8-18-14(19-9-11)16-6-5-10-7-17-13-4-2-1-3-12(10)13/h1-4,7-9,17H,5-6H2,(H,16,18,19)
• InChIKey: SXKMFNUYNKLHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
• Synonyms: (5-BROMO-PYRIMIDIN-2-YL)-[2-(1H-INDOL-3-YL)-ETHYL]-AMINE

CALCULATED PROPERTIES

• Acid pKa: 15.5437765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0816355
• LogD (pH = 7.4): 3.0819447
• Log P: 3.0819485
• Molar Refractivity: 80.939 cm^3
• Polarizability: 30.77278 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%