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

C6H7ClN2O — CID 19772555

IUPAC3-(2-chloroethyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCl
InChIInChI=1S/C6H7ClN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2
InChIKeyGAPUGQVUHMUQQE-UHFFFAOYSA-N
MW158.59 g/mol
LogP0.48
Rot. Bonds2

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

3-(2-chloroethyl)pyrimidin-4-one (PubChem CID 19772555) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 3-(2-chloroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)pyrimidin-4-one
PubChem CID19772555
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name3-(2-chloroethyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCl
InChIInChI=1S/C6H7ClN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2
InChIKeyGAPUGQVUHMUQQE-UHFFFAOYSA-N
XLogP0.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 50.48
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 3-(2-chloroethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)pyrimidin-4-one (CID 19772555) is 3-(2-chloroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)pyrimidin-4-one is O=c1ccncn1CCCl.
What is the InChIKey of 3-(2-chloroethyl)pyrimidin-4-one?
The InChIKey is GAPUGQVUHMUQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,2,4H2.
What are the key properties of 3-(2-chloroethyl)pyrimidin-4-one?
3-(2-chloroethyl)pyrimidin-4-one has a molecular weight of 158.59 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)pyrimidin-4-one is sourced from PubChem (CID 19772555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).