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>14</sub>H<sub>13</sub>F<sub>2</sub>N<sub>9</sub>O<sub>2</sub>

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Scheme 2

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C14H13F2N9O2
Molecular Weight 377.31 g/mol
Exact Mass 377.1160 Da
InChI
InChI=1S/C14H13F2N9O2/c1-23-6-19-13(25(26)27)14(23)20-11(17)10-12(18)24(22-21-10)5-7-2-3-8(15)4-9(7)16/h2-4,6H,5,18H2,1H3,(H2,17,20)
InChIKey
OWBVGFBXCADPHV-UHFFFAOYSA-N
SMILES
CN1C=NC(=C1/N=C(/C2=C(N)N(CC3=CC=C(C=C3F)F)N=N2)\N)[N+](=O)[O-]
Number of Atoms 40
Number of H-Bond Acceptors 8
Number of H-Bond Donors 2
Atoms in the Largest π-System 17
XLogP -0.1
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