5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

C11H16N2O3 — CID 45093780

IUPAC5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3
InChIKeyXEQCWHOTJAJJLC-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.09
Rot. Bonds2

About 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 45093780) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID45093780
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3
InChIKeyXEQCWHOTJAJJLC-UHFFFAOYSA-N
XLogP0.09
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 340034
2-(4-Ethyl-piperazin-1-ylmethyl)-3-hydroxy-6-hydroxymethyl-pyran-4-one
CID 574830
5-hydroxy-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 71685911
2-[(Dimethylamino)methyl]-5-hydroxypyran-4-one
CID 90672509
3-hydroxy-1,6-dimethyl-2-(morpholin-4-ylmethyl)pyridin-4(1H)-one
CID 24881386
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
CID 46215044
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
Ethyl 4-[(3-hydroxy-6-methyl-4-oxo-pyran-2-yl)methyl]piperazine-1-carboxylate
CID 10085919
3-Hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
2,2'-[Ethane-1,2-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127135
2-[(4-Allylpiperazin-1-yl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71590994
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (CID 45093780) is 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is CN1CCN(Cc2cc(=O)c(O)co2)CC1.
What is the InChIKey of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is XEQCWHOTJAJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3.
What are the key properties of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 45093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).