Cycloaddition reactions of heterocyclic azides with 2-cyanoacetamidines as a new route to C,N-diheteroarylcarbamidines

Pavel S. Silaichev, Tetyana V. Beryozkina, Vsevolod V. Melekhin, Valeriy O. Filimonov, Andrey N. Maslivets, Vladimir G. Ilkin, Wim Dehaen and Vasiliy A. Bakulev
Beilstein J. Org. Chem. 2024, 20, 17–24. https://doi.org/10.3762/bjoc.20.3
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Chemical structure C<sub>16</sub>H<sub>25</sub>N<sub>7</sub>O

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Scheme 2

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C16H25N7O
Molecular Weight 331.42 g/mol
Exact Mass 331.2121 Da
InChI
InChI=1S/C16H25N7O/c1-16(2,3)11-9-12(21-24-11)19-14(17)13-15(18)23(22-20-13)10-7-5-4-6-8-10/h9-10H,4-8,18H2,1-3H3,(H2,17,19,21)
InChIKey
NYDFENASRDNTNF-UHFFFAOYSA-N
SMILES
CC(C)(C)C1=CC(=NO1)/N=C(/C2=C(N)N(C3CCCCC3)N=N2)\N
Number of Atoms 49
Number of H-Bond Acceptors 6
Number of H-Bond Donors 2
Atoms in the Largest π-System 14
XLogP 2.3
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