The novel series of pyrrolyl pyrimidine derivatives were synthesized and molecular docking studies were carried out further few compounds evaluated for anticonvulsant activity against MES and PTZ induced convulsions. Purity of the newly synthesized compounds confirmed by using TLC and structures were confirmed by using IR, NMR, 13C and Mass spectra. In present work 4-Pyrrole-1-yl acetophenone (1) is refluxed with appropriate benzaldehyde (2) in 40% NaOH for 3 h to form substituted chalcone derivatives (3a-j) which is further stirred with urea in ethanolic sodium hydroxide solution for 3 hr to form titled compounds (4-(1H pyrrol-1yl) phenyl (2-hydroxy-6- substituted phenyl) 1, 2 dihydro pyrimidine-5yl) methanone (4a-j). Docking study was performed by Surflex-Dock program that is interfaced with Sybyl-X 2.0. Compounds 4m and 4n showed excellent consensus scoreat 7.21 &5.92 respectively. Docking study reveals that all the compounds have showed very good docking score against the enzyme. The few newly synthesized compounds were screened for their anticonvulsant activity. Compounds 4d (13.49±0.80) and compound 4e (9.64±0.48) showed significantly decrease in hind limb extension against MES induced convulsions. Compound 4b (136.5 ± 2.04) and 4e (126.7 ± 2.29) showed protection against PTZ induced convulsions. Simultaneously activity is compared with control and standard group. The newly synthesized novel series of pyrrolyl pyrimidine derivatives may be developed into potential class of anticonvulsant agents in future.