ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one

C13H27N2O2+ — CID 143494103

IUPACethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
SMILESCC.CC.Cc1cc(C)[n+](C)c(=O)n1CCO
InChIInChI=1S/C9H15N2O2.2C2H6/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;2*1-2/h6,12H,4-5H2,1-3H3;2*1-2H3/q+1;;
InChIKeyMOCVLQNKTSTNGS-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.33
Rot. Bonds2

About ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one

ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one (PubChem CID 143494103) has the molecular formula C13H27N2O2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one.

Molecular Properties

Compound Nameethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
PubChem CID143494103
Molecular FormulaC13H27N2O2+
Molecular Weight243.37 g/mol
Exact Mass243.21
IUPAC Nameethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one
SMILESCC.CC.Cc1cc(C)[n+](C)c(=O)n1CCO
InChIInChI=1S/C9H15N2O2.2C2H6/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;2*1-2/h6,12H,4-5H2,1-3H3;2*1-2H3/q+1;;
InChIKeyMOCVLQNKTSTNGS-UHFFFAOYSA-N
XLogP1.33
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxyethyl)-4,6-dimethyl-2(1H)-pyrimidinone
CID 121931
1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2(1H)-one hydrochloride
CID 6603213
1-(beta-Hydroxyethyl)-4,6-dimethyl-1,2-dihydro-2-hydroxypyrimidine
CID 69174303
3-(2-Hydroxyethyl)-1,4,6-trimethyl-2-oxo-2,3-dihydropyrimidinium iodide
CID 15787712
1-(3-Hydroxypropyl)-4,6-dimethyl-2-oxopyrimidine
CID 43509825
1-(4-Hydroxybutyl)-4,6-dimethyl-2-oxopyrimidine
CID 43509827
1-(2-Methoxyethyl)-4,6-dimethyl-2-oxopyrimidine
CID 175647239
1-(2-Hydroxyethyl)-4,5,6-trimethyl-2-oxopyrimidine
CID 175647241
4,6-Diethyl-1-(2-hydroxyethyl)-2-oxopyrimidine
CID 175647249
1-{2-[(2-Hydroxyethyl)amino]ethyl}-4,6-dimethyl-2oxopyrimidine
CID 175647252
4,6-Diethyl-1-(3-hydroxypropyl)-2-oxopyrimidine
CID 175647256
1-(3-Fluoro-2-hydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
CID 165595571

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The IUPAC name of ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one (CID 143494103) is ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one.
What is the SMILES notation for ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The canonical SMILES for ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one is CC.CC.Cc1cc(C)[n+](C)c(=O)n1CCO.
What is the InChIKey of ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
The InChIKey is MOCVLQNKTSTNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O2.2C2H6/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;2*1-2/h6,12H,4-5H2,1-3H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one?
ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one has a molecular weight of 243.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one is sourced from PubChem (CID 143494103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).