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

C9H15ClN2O2 — CID 69111877

IUPAC1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride
SMILESCc1cc(C)[n+](C)c(=O)n1CCO.[Cl-]
InChIInChI=1S/C9H15N2O2.ClH/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
InChIKeyJHVJIFXJIVQOGP-UHFFFAOYSA-M
MW218.68 g/mol
LogP-3.71
Rot. Bonds2

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

1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride (PubChem CID 69111877) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride
PubChem CID69111877
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride
SMILESCc1cc(C)[n+](C)c(=O)n1CCO.[Cl-]
InChIInChI=1S/C9H15N2O2.ClH/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
InChIKeyJHVJIFXJIVQOGP-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 ≤ 500218.68
LogP ≤ 5-3.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride?
The IUPAC name of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride (CID 69111877) is 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride?
The canonical SMILES for 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride is Cc1cc(C)[n+](C)c(=O)n1CCO.[Cl-].
What is the InChIKey of 1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride?
The InChIKey is JHVJIFXJIVQOGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2O2.ClH/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 chloride?
1-(2-hydroxyethyl)-3,4,6-trimethylpyrimidin-3-ium-2-one chloride has a molecular weight of 218.68 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 chloride is sourced from PubChem (CID 69111877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).