3-(2-chloroethyl)-5-iodopyrimidin-4-one

C6H6ClIN2O — CID 66310328

IUPAC3-(2-chloroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCl
InChIInChI=1S/C6H6ClIN2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2
InChIKeyOOYBNRCXGDDWEN-UHFFFAOYSA-N
MW284.48 g/mol
LogP1.09
Rot. Bonds2

About 3-(2-chloroethyl)-5-iodopyrimidin-4-one

3-(2-chloroethyl)-5-iodopyrimidin-4-one (PubChem CID 66310328) has the molecular formula C6H6ClIN2O and a molecular weight of 284.48 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-5-iodopyrimidin-4-one
PubChem CID66310328
Molecular FormulaC6H6ClIN2O
Molecular Weight284.48 g/mol
Exact Mass283.92
IUPAC Name3-(2-chloroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCl
InChIInChI=1S/C6H6ClIN2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2
InChIKeyOOYBNRCXGDDWEN-UHFFFAOYSA-N
XLogP1.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 51.09
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-iodopyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-5-iodopyrimidin-4-one (CID 66310328) is 3-(2-chloroethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-5-iodopyrimidin-4-one?
The InChIKey is OOYBNRCXGDDWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClIN2O/c7-1-2-10-4-9-3-5(8)6(10)11/h3-4H,1-2H2.
What are the key properties of 3-(2-chloroethyl)-5-iodopyrimidin-4-one?
3-(2-chloroethyl)-5-iodopyrimidin-4-one has a molecular weight of 284.48 g/mol, XLogP of 1.09, 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-iodopyrimidin-4-one is sourced from PubChem (CID 66310328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).