N-[2-(1H-indol-3-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 222399
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(nc(cc(n1)C)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4/c1-11-9-12(2)20-16(19-11)17-8-7-13-10-18-15-6-4-3-5-14(13)15/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: PYSTUOQJUZVUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

Database IDs

• PubChem SID: 164278309
• PubChem CID: 1472424

CALCULATED PROPERTIES

• Acid pKa: 16.00331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4044666
• LogD (pH = 7.4): 2.5732827
• Log P: 2.5759363
• Molar Refractivity: 82.4992 cm^3
• Polarizability: 31.646055 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds