2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one

C13H22N2O6 — CID 82217147

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
SMILESO=c1cc(CO)n(CCO)c(CN(CCO)CCO)c1O
InChIInChI=1S/C13H22N2O6/c16-4-1-14(2-5-17)8-11-13(21)12(20)7-10(9-19)15(11)3-6-18/h7,16-19,21H,1-6,8-9H2
InChIKeyDIDFGVNKPODIPO-UHFFFAOYSA-N
MW302.33 g/mol
LogP-2.17
Rot. Bonds9

About 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one

2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one (PubChem CID 82217147) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
PubChem CID82217147
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one
SMILESO=c1cc(CO)n(CCO)c(CN(CCO)CCO)c1O
InChIInChI=1S/C13H22N2O6/c16-4-1-14(2-5-17)8-11-13(21)12(20)7-10(9-19)15(11)3-6-18/h7,16-19,21H,1-6,8-9H2
InChIKeyDIDFGVNKPODIPO-UHFFFAOYSA-N
XLogP-2.17
TPSA126.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one (CID 82217147) is 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one is O=c1cc(CO)n(CCO)c(CN(CCO)CCO)c1O.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one?
The InChIKey is DIDFGVNKPODIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c16-4-1-14(2-5-17)8-11-13(21)12(20)7-10(9-19)15(11)3-6-18/h7,16-19,21H,1-6,8-9H2.
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one?
2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one has a molecular weight of 302.33 g/mol, XLogP of -2.17, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)pyridin-4-one is sourced from PubChem (CID 82217147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).