3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one

C8H11ClN2O2 — CID 63768651

IUPAC3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOCCCl
InChIInChI=1S/C8H11ClN2O2/c9-2-5-13-6-4-11-7-10-3-1-8(11)12/h1,3,7H,2,4-6H2
InChIKeyAXDXWYUJUBFJAW-UHFFFAOYSA-N
MW202.64 g/mol
LogP0.50
Rot. Bonds5

About 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one

3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one (PubChem CID 63768651) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one
PubChem CID63768651
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOCCCl
InChIInChI=1S/C8H11ClN2O2/c9-2-5-13-6-4-11-7-10-3-1-8(11)12/h1,3,7H,2,4-6H2
InChIKeyAXDXWYUJUBFJAW-UHFFFAOYSA-N
XLogP0.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one (CID 63768651) is 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one is O=c1ccncn1CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is AXDXWYUJUBFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c9-2-5-13-6-4-11-7-10-3-1-8(11)12/h1,3,7H,2,4-6H2.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one?
3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 202.64 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63768651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).