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>4</sub>H<sub>4</sub>N<sub>6</sub>O<sub>2</sub>

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Extracted from

Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₄H₄N₆O₂
Molecular Weight	168.11 g/mol
Exact Mass	168.0396 Da
InChI	InChI=1S/C4H4N6O2/c1-9-2-6-3(10(11)12)4(9)7-8-5/h2H,1H3
InChIKey	TXOAQDNEWYLBEN-UHFFFAOYSA-N
SMILES	CN1C=NC(=C1N=[N+]=[N-])[N+](=O)[O-]
Number of Atoms	16
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	11
XLogP	0.9

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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)