The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.

Novel synthesized pyrimidine derivatives were investigated against carbonic anhydrase isoenzymes I and II (hCA I and II), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α‐glycosidase, and aldose reductase (AR) enzymes associated with some common diseases such as epilepsy, glaucoma, Alzheimer's disease, diabetes, and neuropathy. When the results were examined, novel synthesized pyrimidine derivatives were found to have effective inhibition abilities toward the metabolic enzymes. IC₅₀ values and K_i values were calculated for each pyrimidine derivative and compared to positive controls. The synthesized novel pyrimidine derivatives exhibited K_i values in the range of 39.16 ± 7.70–144.62 ± 26.98 nM against hCA I, 18.21 ± 3.66–136.35 ± 21.48 nM toward hCA II, which is associated with different pathological and physiological processes, 33.15 ± 4.85–52.98 ± 19.86 nM on AChE, and 31.96 ± 8.24–69.57 ± 21.27 nM on BChE. Also, K_i values were determined in the range of 17.37 ± 1.11–253.88 ± 39.91 nM against α‐glycosidase and 648.82 ± 53.74–1902.58 ± 98.90 nM toward AR enzymes. Within the scope of the study, the inhibition types of the novel synthesized pyrimidine derivatives were evaluated.