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Conformational analysis of 4‐(2′‐furyl)‐2‐(methylamino)pyrimidine
Author(s) -
Mokrosz Jerzy L.,
Bojarski Andrzej J.,
Harden Donald B.,
Strekowski Lucjan
Publication year - 1996
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570330434
Subject(s) - chemistry , pyrimidine , ring (chemistry) , stereochemistry , furan , character (mathematics) , computational chemistry , crystallography , organic chemistry , geometry , mathematics
Abstract Conformational transformations of the title compound 1 were studied using high‐resolution 1 H‐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 sp 2 character of the C2amino bond results in the hindered rotation which is observed on the nmr time scale.