Synthesis and HDAC inhibitory activity of pyrimidine-based hydroxamic acids

Virginija Jakubkiene, Gabrielius Ernis Valiulis, Markus Schweipert, Asta Zubriene, Daumantas Matulis, Franz-Josef Meyer-Almes and Sigitas Tumkevicius

Beilstein J. Org. Chem. 2022, 18, 837–844. https://doi.org/10.3762/bjoc.18.84

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Scheme 1

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₅H₆N₂O₂
Molecular Weight	126.11 g/mol
Exact Mass	126.0429 Da
InChI	InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
InChIKey	SHVCSCWHWMSGTE-UHFFFAOYSA-N
SMILES	CC1=CC(=O)NC(=O)N1
Number of Atoms	15
Number of H-Bond Acceptors	4
Number of H-Bond Donors	2
Atoms in the Largest π-System	8
XLogP	-0.6

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)