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>17</sub>H<sub>21</sub>N<sub>7</sub>O

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Scheme 2

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C17H21N7O
Molecular Weight 339.40 g/mol
Exact Mass 339.1808 Da
InChI
InChI=1S/C17H21N7O/c1-17(2,3)12-9-13(22-25-12)20-15(18)14-16(19)24(23-21-14)10-11-7-5-4-6-8-11/h4-9H,10,19H2,1-3H3,(H2,18,20,22)
InChIKey
KZSFBSUVZWWYAN-UHFFFAOYSA-N
SMILES
CC(C)(C)C1=CC(=NO1)/N=C(/C2=C(N)N(CC3=CC=CC=C3)N=N2)\N
Number of Atoms 46
Number of H-Bond Acceptors 6
Number of H-Bond Donors 2
Atoms in the Largest π-System 14
XLogP 1.6
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