Synthesis, characterization and molecular docking studies of new indol(1-3-yl)pyrimidine derivatives: Insights into their role in DNA interaction.

This study reports the synthesis of new indol(1-3-yl) pyrimidine derivatives using various substituted indole-3-carbaldehydes, urea and malononitrile in the presence of ammonium chloride. The resulting compounds were characterized using analytical and spectroscopic methods. The molecular docking study exhibits that among the synthesized compounds, have great binding ability toward B-DNA.

4-Amino-6-(piperidin-1-yl)pyrimidine-5-carbo-nitrile.

In the title compound, CHN, the piperidine ring adopts a chair conformation with the exocyclic N-C bond in an axial orientation, and the dihedral angle between the mean planes of piperidine and pyrimidine rings is 49.57 (11)°. A short intra-molecular C-H⋯N contact generates an (7) ring.