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>2</sub>H<sub>2</sub>N<sub>6</sub>

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Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂H₂N₆
Molecular Weight	110.08 g/mol
Exact Mass	110.0341 Da
InChI	InChI=1S/C2H2N6/c3-8-7-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKey	OKHTZNLRYCWACF-UHFFFAOYSA-N
SMILES	C1=NN=C(N1)N=[N+]=[N-]
Number of Atoms	10
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	8
XLogP	1.3

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Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)