5-bromo-3-(2-chloroethyl)pyrimidin-4-one

C6H6BrClN2O — CID 66308689

IUPAC5-bromo-3-(2-chloroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCl
InChIInChI=1S/C6H6BrClN2O/c7-5-3-9-4-10(2-1-8)6(5)11/h3-4H,1-2H2
InChIKeyKOQDOXFICWQZLV-UHFFFAOYSA-N
MW237.48 g/mol
LogP1.24
Rot. Bonds2

About 5-bromo-3-(2-chloroethyl)pyrimidin-4-one

5-bromo-3-(2-chloroethyl)pyrimidin-4-one (PubChem CID 66308689) has the molecular formula C6H6BrClN2O and a molecular weight of 237.48 g/mol. Its IUPAC name is 5-bromo-3-(2-chloroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-chloroethyl)pyrimidin-4-one
PubChem CID66308689
Molecular FormulaC6H6BrClN2O
Molecular Weight237.48 g/mol
Exact Mass235.94
IUPAC Name5-bromo-3-(2-chloroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCl
InChIInChI=1S/C6H6BrClN2O/c7-5-3-9-4-10(2-1-8)6(5)11/h3-4H,1-2H2
InChIKeyKOQDOXFICWQZLV-UHFFFAOYSA-N
XLogP1.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.48
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-chloroethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-chloroethyl)pyrimidin-4-one (CID 66308689) is 5-bromo-3-(2-chloroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-chloroethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-chloroethyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCl.
What is the InChIKey of 5-bromo-3-(2-chloroethyl)pyrimidin-4-one?
The InChIKey is KOQDOXFICWQZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2O/c7-5-3-9-4-10(2-1-8)6(5)11/h3-4H,1-2H2.
What are the key properties of 5-bromo-3-(2-chloroethyl)pyrimidin-4-one?
5-bromo-3-(2-chloroethyl)pyrimidin-4-one has a molecular weight of 237.48 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-chloroethyl)pyrimidin-4-one is sourced from PubChem (CID 66308689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).