The invention belongs to the field of medicinal chemistry, and discloses pyrimidine compounds containing semicarbazide and terminal alkyne structural units, and preparation methods and applications of the pyrimidine compounds in preparation of antitumor drugs by taking lysine specific demethylase 1 (hereafter referred to as LSD1) as a target. A pyrimidine active fragment is built by adopting a three-component one-pot method, and then the target compounds are prepared by substitution, chlorination and ammonification reaction. The general formulas of the compounds are as shown in the formula I in the specification. An in vitro anti-tumor activity experiment and an LSD1 inhibition activity experiment prove that the compounds have obvious inhibiting and killing action on a plurality of tumor cells by inhibiting the activity of the LSD1, can be used as lead compounds for further development, and are applied to preparation of the antitumor drugs.