Pyrimidines have a long and distinguished history extending from the days of their discovery as important constituents of nucleic acids to their current use in the chemotherapy of cancer. This heterocyclic moiety has great biological and medicinal significance. There are 12 compounds in PubChem database which come in a category of antimetabolites and antineoplastic, and follow the Lipinski rule of five. Since, PubChem have no spectral information of any compound, we examined the theoretical 1H spectral of these categorized compounds and described the relevance of pyrimidine ring and presence of J-J coupling in the structure of these drug compounds.
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