Facile one-pot synthesis and in silico study of new heterocyclic scaffolds with 4-pyridyl moiety: Mechanistic insights and X-ray crystallographic elucidation.

4-Acetylpyridine and malononitrile were allowed to react in a 3MCRs with dimedone or cyclohexa-1,3-dione under reflux to afford 4-methyl-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4-chromene derivatives respectively. The mechanism of the reaction has been studied and the structures elucidated by analytical, spectral as well as X-ray crystallographic data. Heterocyclic compounds find widespread application in pharmaceutical and agrochemical products.