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. Author manuscript; available in PMC: 2024 Sep 24.
Published in final edited form as: Nature. 2024 May 2;631(8019):87–93. doi: 10.1038/s41586-024-07474-1

Fig. 5 |. Computational studies of pyrimidine ring-opening.

Fig. 5 |

a, Quantum chemical computed reaction mechanism between pyrimidine 3a, Tf2O and aniline; relative Gibbs energies (195.15 K, 1 mol l−1) in kcal mol−1. b, Computational study of the steric and electronic effect of substituents on the cyclization of Int-II and NTf-pyrimidinium salt formation. a1H NMR yield reported. LOOCV, leave-one-out cross-validation; MAE, mean absolute error; r.m.s.d., root mean square deviation; s.d., standard deviation.