Electronic Structure and Biological Activity of Guanidinopyrimidines

Abstract

The electronic structures of guanidinopyrimidine derivatives were investigated by the extended Hdckel method. A moderately high electronic density was observed at the guanidino function, and the net electronic charge of the guanidino function was found correlated with the dissociation constants. The cytotoxicity of these compounds was also found correlated with the net electronic charge of the guanidino functional group, with the hydrophobicity of the molecules taken into account as an additional factor.