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

• ChemBase ID: 807381
• Molecular Formular: C20H25BN4O2
• Molecular Mass: 364.2491
• Monoisotopic Mass: 364.20705646
• SMILES: N(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25BN4O2/c1-19(2)20(3,4)27-21(26-19)15-12-24-18(25-13-15)22-10-9-14-11-23-17-8-6-5-7-16(14)17/h5-8,11-13,23H,9-10H2,1-4H3,(H,22,24,25)
• InChIKey: OMAKSMHXDSTHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: [2-(1H-INDOL-3-YL)-ETHYL]-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-AMINE

CALCULATED PROPERTIES

• Acid pKa: 14.663991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1508985
• LogD (pH = 7.4): 4.1510973
• Log P: 4.1511
• Molar Refractivity: 102.9713 cm^3
• Polarizability: 41.76889 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%