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Molecular structure and some reactivity aspects of 2,6-diamino-4(3H)-pyrimidinone monohydrate

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Abstract

Crystals of C4H6N4O·H2O are orthorhombic:Pbca,a=16.721(2),b=4.242(1),c=18.293(2)Å,Z=8. The structure has been solved by direct methods and refined by full-matrix least-squares techniques toR=0.046 for 1252 unique reflections. The structure consists of approximately planar molecules of the 3(H)4-one tautomer. Delocalization of the ring and the C=Oπ-electrons, and conjugation of the lone-pair electrons of the amine groups with the pyrimidinone nucleus are observed. The molecules are connected by O-H⋯O, N-H⋯N, and N-H⋯O hydrogen bonds. The molecular structure clarifies the chemical properties of the compound.

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Authors and Affiliations

  1. Institute of General Chemistry, Technical University, 90-924, Łódź, Poland

    J. Skoweranda & M. Bukowska-Strzyzewska

  2. Institute of Chemistry, University of Łódź, 90-136, Łódź, Poland

    R. Bartnik & W. Strzyżewski

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  1. J. Skoweranda
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  2. M. Bukowska-Strzyzewska
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  3. R. Bartnik
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  4. W. Strzyżewski
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Skoweranda, J., Bukowska-Strzyzewska, M., Bartnik, R. et al. Molecular structure and some reactivity aspects of 2,6-diamino-4(3H)-pyrimidinone monohydrate. Journal of Crystallographic and Spectroscopic Research 20, 117–121 (1990). https://doi.org/10.1007/BF01160962

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  • DOI: https://doi.org/10.1007/BF01160962

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