Heterocycles and barbituric acid analogs are particularly used in developing and designing new drugs because of their versatile binding properties for different biotargets. They are present in many natural compounds, vitamins, drugs, and biologically active molecules such as anticancer, antibiotic, antidiabetic, anti‐inflammatory, antidepressant, anti‐HIV, antimicrobial, and insecticidal agents. Using co‐friendly techniques under nanocatalyst conditions drives the synthesis of these bioactive compounds toward green chemistry. This review will investigate the nanocatalysts, including magnetic nanocatalysts, nano metal‐based catalysts, organo‐nanocatalysts, and metal–organic frameworks (MOFs) nanocatalysts employed in the synthesis and design of heterocyclic compounds by barbituric acids from 2017 to 2022.