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

C9H15IN2O2 — CID 15787712

IUPAC1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide
SMILESCc1cc(C)[n+](C)c(=O)n1CCO.[I-]
InChIInChI=1S/C9H15N2O2.HI/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;/h6,12H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyUVJNMRCDYODNDU-UHFFFAOYSA-M
MW310.14 g/mol
LogP-3.71
Rot. Bonds2

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

1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide (PubChem CID 15787712) has the molecular formula C9H15IN2O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide
PubChem CID15787712
Molecular FormulaC9H15IN2O2
Molecular Weight310.14 g/mol
Exact Mass310.02
IUPAC Name1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide
SMILESCc1cc(C)[n+](C)c(=O)n1CCO.[I-]
InChIInChI=1S/C9H15N2O2.HI/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;/h6,12H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyUVJNMRCDYODNDU-UHFFFAOYSA-M
XLogP-3.71
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 5-3.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
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
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-hydroxyethyl)-N-propylpropanamide
CID 47000401

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide?
The IUPAC name of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide (CID 15787712) is 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide?
The canonical SMILES for 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide is Cc1cc(C)[n+](C)c(=O)n1CCO.[I-].
What is the InChIKey of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide?
The InChIKey is UVJNMRCDYODNDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2O2.HI/c1-7-6-8(2)11(4-5-12)9(13)10(7)3;/h6,12H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide?
1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide has a molecular weight of 310.14 g/mol, XLogP of -3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one iodide is sourced from PubChem (CID 15787712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).