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Vol. 26 No. 21 (2014): Vol 26 Issue 21

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Synthesis, Crystal Structure and DFT Studies of N-[4-(Heptyloxy)phenyl]-4-methylpyrimidin-2-amine

https://doi.org/10.14233/ajchem.2014.17083
Lei-Ting Wu
College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, Zhejiang, P.R. China
Na-Bo Sun
College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, Zhejiang, P.R. China
Fang-Yue He
College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, Zhejiang, P.R. China

Corresponding Author(s) : Na-Bo Sun

nabosun@gmail.com

Asian Journal of Chemistry, Vol. 26 No. 21 (2014): Vol 26 Issue 21

Abstract

The compound N-[4-(heptyloxy)phenyl]-4-methylpyrimidin-2-amine with the molecular formula C18H25N3O was synthesized and recrystallized from CH3OH. The compound was characterized by 1H NMR, MS, HRMS and X-ray diffraction. The compound crystallized in the monoclinic space group P2(1)/c with a = 9.426 (2), b = 14.434 (3), c = 12.884 (3) Å, a = 90, b = 93.779 (3), g = 90°, V = 1749.2 (6) Å3, Z = 4 and R = 0.0402 for 1798 observed reflections with I > 2s(I). Theoretical calculation of the title compound was carried out with B3LYP/6-31G (d, p). The full geometry optimization was carried out using 6-31G (d, p) basis set and the frontier orbital energy. The optimized geometric bond lengths and bond angles obtained by using DFT(B3LYP) show the best agreement with the experimental data.

Keywords

Pyrimidine Synthesis Crystal structure Theoretical calculation
Wu, L.-T., Sun, N.-B., & He, F.-Y. (2014). Synthesis, Crystal Structure and DFT Studies of N-[4-(Heptyloxy)phenyl]-4-methylpyrimidin-2-amine. Asian Journal of Chemistry, 26(21), 7397–7400. https://doi.org/10.14233/ajchem.2014.17083
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