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 2

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₁H₁₇N₃O₃S
Molecular Weight	271.34 g/mol
Exact Mass	271.0991 Da
InChI	InChI=1S/C11H17N3O3S/c1-4-5-8-7(2)12-11(18-3)14(10(8)16)6-9(15)13-17/h17H,4-6H2,1-3H3,(H,13,15)
InChIKey	LQLPXTOHPRMEMP-UHFFFAOYSA-N
SMILES	CCCC1=C(C)N=C(N(CC(=O)NO)C1=O)SC
Number of Atoms	35
Number of H-Bond Acceptors	4
Number of H-Bond Donors	2
Atoms in the Largest π-System	7
XLogP	0.4

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)