1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione

C9H14ClN2O2+ — CID 68675731

IUPAC1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione
SMILESCC1=CC(=O)N(C)C(=O)[N+]1(C)CCCl
InChIInChI=1S/C9H14ClN2O2/c1-7-6-8(13)11(2)9(14)12(7,3)5-4-10/h6H,4-5H2,1-3H3/q+1
InChIKeyQIZPSCXIAFBCGG-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.17
Rot. Bonds2

About 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione

1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione (PubChem CID 68675731) has the molecular formula C9H14ClN2O2+ and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione
PubChem CID68675731
Molecular FormulaC9H14ClN2O2+
Molecular Weight217.68 g/mol
Exact Mass217.07
IUPAC Name1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione
SMILESCC1=CC(=O)N(C)C(=O)[N+]1(C)CCCl
InChIInChI=1S/C9H14ClN2O2/c1-7-6-8(13)11(2)9(14)12(7,3)5-4-10/h6H,4-5H2,1-3H3/q+1
InChIKeyQIZPSCXIAFBCGG-UHFFFAOYSA-N
XLogP1.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione (CID 68675731) is 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione is CC1=CC(=O)N(C)C(=O)[N+]1(C)CCCl.
What is the InChIKey of 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione?
The InChIKey is QIZPSCXIAFBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN2O2/c1-7-6-8(13)11(2)9(14)12(7,3)5-4-10/h6H,4-5H2,1-3H3/q+1.
What are the key properties of 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione?
1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione has a molecular weight of 217.68 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1,3,6-trimethylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 68675731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).