2-Iodo-4,6-dimethyl-pyrimidine.

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the crystal packing and intermolecular forces of organic compounds is crucial for predicting material properties.
• Pyrimidine derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(6)H(7)IN(2).
• To investigate the intermolecular interactions and supramolecular assembly in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of intermolecular contacts, including halogen bonds (I⋯N) and pi-pi stacking interactions.

Main Results:

• The non-hydrogen atoms of C(6)H(7)IN(2) lie on a crystallographic mirror plane.
• Disordered methyl group hydrogens were observed with equal occupancy.
• Short intermolecular I⋯N contacts (3.390(3) Å) link molecules into zigzag chains.
• Intermolecular pi-pi stacking between pyrimidine rings (3.5168(10) Å) results in a 2D supramolecular architecture.

Conclusions:

• The crystal structure of C(6)H(7)IN(2) is characterized by a combination of I⋯N contacts and pi-pi stacking.
• These interactions lead to the formation of a robust two-dimensional supramolecular network.
• The findings provide insights into the structure-property relationships of pyrimidine-based compounds.