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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Figure 1

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₂₀N₂O₃
Molecular Weight	264.32 g/mol
Exact Mass	264.1474 Da
InChI	InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
InChIKey	WAEXFXRVDQXREF-UHFFFAOYSA-N
SMILES	C(CCCC(=O)NO)CCC(=O)NC1=CC=CC=C1
Number of Atoms	39
Number of H-Bond Acceptors	3
Number of H-Bond Donors	3
Atoms in the Largest π-System	9
XLogP	1.2

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)