2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one

C13H22N2O4 — CID 82217112

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one
SMILESCOCCCn1c(CO)cc(=O)c(O)c1CN(C)C
InChIInChI=1S/C13H22N2O4/c1-14(2)8-11-13(18)12(17)7-10(9-16)15(11)5-4-6-19-3/h7,16,18H,4-6,8-9H2,1-3H3
InChIKeyZAMKVLPRBDXHIG-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.14
Rot. Bonds7

About 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one

2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one (PubChem CID 82217112) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one
PubChem CID82217112
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one
SMILESCOCCCn1c(CO)cc(=O)c(O)c1CN(C)C
InChIInChI=1S/C13H22N2O4/c1-14(2)8-11-13(18)12(17)7-10(9-16)15(11)5-4-6-19-3/h7,16,18H,4-6,8-9H2,1-3H3
InChIKeyZAMKVLPRBDXHIG-UHFFFAOYSA-N
XLogP0.14
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-(hydroxymethyl)-1,6-dimethylpyridin-4-one
CID 18428303
1-Ethyl-3-hydroxy-2-(hydroxymethyl)-6-methylpyridin-4-one
CID 23378015
3-Hydroxy-2-(1-hydroxyethyl)-1,6-dimethylpyridin-4(1H)-one
CID 23378020
3-Hydroxy-6-(hydroxymethyl)-1-methyl-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 10933991
3-Hydroxy-6-(hydroxymethyl)-1-methyl-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 24881389
2-[(Dimethylamino)methyl]-3-hydroxy-1-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-4-one
CID 49869890
6-[(Dimethylamino)methyl]-3-hydroxy-1-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-4-one
CID 70895939
2-[(Dimethylamino)methyl]-3-hydroxy-1-iodo-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-4-one
CID 90346849
1-[2-(Dimethylamino)ethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 134987125
3-Hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one
CID 23378021
2-Ethyl-3-hydroxy-6-(1-hydroxyethyl)-1-methylpyridin-4-one
CID 68223769
1-Ethyl-2-hydroxymethyl-3-hydroxy-6-methyl-pyridin-4(1H)-one hydrochloride
CID 69955090

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one (CID 82217112) is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one is COCCCn1c(CO)cc(=O)c(O)c1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one?
The InChIKey is ZAMKVLPRBDXHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-14(2)8-11-13(18)12(17)7-10(9-16)15(11)5-4-6-19-3/h7,16,18H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one?
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one has a molecular weight of 270.33 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-methoxypropyl)pyridin-4-one is sourced from PubChem (CID 82217112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).