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	C₉H₁₂N₂O₄
Molecular Weight	212.20 g/mol
Exact Mass	212.0797 Da
InChI	InChI=1S/C9H12N2O4/c1-3-14-8(12)5-15-7-4-6(2)10-9(13)11-7/h4H,3,5H2,1-2H3,(H,10,11,13)
InChIKey	FRIOOGFZYVNWBE-UHFFFAOYSA-N
SMILES	CCOC(=O)COC1=NC(=O)NC(=C1)C
Number of Atoms	27
Number of H-Bond Acceptors	6
Number of H-Bond Donors	1
Atoms in the Largest π-System	8
XLogP	0.1

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)