Conformational analysis of 4-(2′-furyl)-2-(methylamino)pyrimidine

Autor:	Andrzej J. Bojarski, Lucjan Strekowski, Donald B. Harden, Jerzy L. Mokrosz
Rok vydání:	1996
Předmět:	Molecular dynamics chemistry.chemical_compound Crystallography Pyrimidine Chemistry Stereochemistry Organic Chemistry Ring (chemistry)
Zdroj:	Journal of Heterocyclic Chemistry. 33:1207-1210
ISSN:	1943-5193 0022-152X
DOI:	10.1002/jhet.5570330434
Popis:	Conformational transformations of the title compound 1 were studied using high-resolution 1H-nmr techniques, semi-empirical PM3 calculations and molecular dynamics. The unfused furan-pyrimidine ring system of 1 predominantly exists in an s-trans conformation in solution and the considerable sp2 character of the C2amino bond results in the hindered rotation which is observed on the nmr time scale.
Databáze:	OpenAIRE
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