A multicomponent reaction between ethyl 3-aminocrotonate, amonium isothiocyanates and 2,2-dichloroacetyl chloride gives diethyl 6,6-disulfanediylbis(2-(dichloromethyl)-4-methylpyrimidine- 5-carboxylate) compound. X-ray diffraction method was used for structural characterization of the title compound. FT-IR, UV-Vis, H-1 and C-13 NMR spectra have been used to make spectroscopic characterization. Density functional theory (DFT) has been used to calculate the optimized geometry, IR, UV-Vis and NMR spectra, HOMO and LUMO energies as well as nonlinear optical (NLO) properties of the title molecule. Finally, molecular docking study was performed to evaluate the interaction mechanism of Diethyl 6,6'-disulfanediyIbis(2-(dichloromethyl)-4-methylpyrimidine-5-carboxylate) to bind to the HIV-1 Protease 1HSG receptor.