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Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid&#8212;trigonal (<i>P</i>3₂21 space group) 2-aminopyrimidine&#8212;boric acid (3/2) and monoclinic (<i>C</i>2/<i>c</i> space group) 2-aminopyrimidine&#8212;boric acid (1/2). In addition to crystal structure determination by single crystal X-ray diffraction, the cocrystals were characterized by powder X-ray diffraction and vibrational spectroscopy (FTIR and FT Raman). Large single crystals of the non-centrosymmetric cocrystal 2-aminopyrimidine&#8212;boric acid (3/2) were grown to study the optical properties and determine the second harmonic generation (SHG) efficiency (using 800 nm fundamental laser line) of powder samples.