4-Chloro-6-meth-oxy-pyrimidin-2-amine

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in molecules is crucial for predicting chemical and physical properties.
• Intermolecular forces, such as hydrogen bonding, dictate crystal packing and material behavior.
• The specific compound C5H6ClN3O's structural characteristics were previously uncharacterized.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C5H6ClN3O.
• To investigate the intermolecular interactions and hydrogen bonding patterns within the crystal lattice.
• To describe the resulting supramolecular architecture formed by the compound in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and deviations from planarity were performed.
• Hydrogen bonding networks and their topological descriptors (e.g., ring motifs) were identified and characterized.

Main Results:

• The title compound, C5H6ClN3O, exhibits a nearly planar molecular geometry, with minimal deviation (0.0256(11) Å) for non-hydrogen atoms.
• Adjacent molecules form inversion dimers through a pair of N-H⋯N hydrogen bonds, characterized by an R2(2)(8) ring motif.
• These dimers are further interconnected by N-H⋯O hydrogen bonds, leading to the formation of undulating sheet structures parallel to the bc plane.

Conclusions:

• The crystal structure of C5H6ClN3O is characterized by planar molecules and extensive hydrogen bonding.
• The identified hydrogen bonding patterns result in a robust 2D supramolecular architecture, influencing the compound's solid-state properties.
• This structural elucidation provides a foundation for further studies on the compound's reactivity and potential applications.