3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one

C7H8ClIN2O — CID 66340468

IUPAC3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCl
InChIInChI=1S/C7H8ClIN2O/c1-5-10-4-6(9)7(12)11(5)3-2-8/h4H,2-3H2,1H3
InChIKeyGJPLMZPXCZKPDH-UHFFFAOYSA-N
MW298.51 g/mol
LogP1.40
Rot. Bonds2

About 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340468) has the molecular formula C7H8ClIN2O and a molecular weight of 298.51 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340468
Molecular FormulaC7H8ClIN2O
Molecular Weight298.51 g/mol
Exact Mass297.94
IUPAC Name3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCl
InChIInChI=1S/C7H8ClIN2O/c1-5-10-4-6(9)7(12)11(5)3-2-8/h4H,2-3H2,1H3
InChIKeyGJPLMZPXCZKPDH-UHFFFAOYSA-N
XLogP1.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one (CID 66340468) is 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is GJPLMZPXCZKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2O/c1-5-10-4-6(9)7(12)11(5)3-2-8/h4H,2-3H2,1H3.
What are the key properties of 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 298.51 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).