Green Synthesis and Theoretical Study of New Imidazopyrimidine Derivatives via One‐Pot Multicomponent Reactions.

Ag/Fe3O4/SiO2@MWCNTs MNCs magnetic nanocomposites as an effective catalyst was employed for generating of imidazopyrimidine derivatives in high yields. The structure of synthesized nanoatalyst was confirmed by SEM, XRD, TEM, VSM, EDX and XPS analysis. These new compounds were synthesized by using multicomponent reaction of cyclic guanidine derivatives, electron deficient acetylenic compounds, tert‐butyl isocyanide, ethyl bromopyruvate and synthesized nanocatalyst in aqueous media at room temperature. It should be mentioned that the high performance of nanocatalyat was synthesized by using water extract of Petasits hybridus leaves, which was utilized in these reactions for many times to confirm the reusability of nanocatalyst. The antioxidant property of new synthesized imidazopyrimidine was evaluated by two procedures and compound 5 b have the high property relative to other compounds. Also, the antimicrobial activity of new generated imidazopyrimidine was evaluated by disk distribution process utilizing two kinds of Gram‐negative bacteria and Gram‐positive bacteria; proving bacterial growth was stopped by using of these compounds. Also, to better understanding reaction mechanism density functional theory (DFT) based quantum chemical methods have been applied. Applied to the preparation of imidazopyrimidine derivatives, this method has short reaction times, high product yields, and the ability to separate catalyst and product using simple procedures. [ABSTRACT FROM AUTHOR]