3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one

C10H15ClN2O2 — CID 63768296

IUPAC3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCOCCCl)c(C)n1
InChIInChI=1S/C10H15ClN2O2/c1-8-7-10(14)13(9(2)12-8)4-6-15-5-3-11/h7H,3-6H2,1-2H3
InChIKeyWQVZUHASBBEUOL-UHFFFAOYSA-N
MW230.69 g/mol
LogP1.12
Rot. Bonds5

About 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63768296) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63768296
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCOCCCl)c(C)n1
InChIInChI=1S/C10H15ClN2O2/c1-8-7-10(14)13(9(2)12-8)4-6-15-5-3-11/h7H,3-6H2,1-2H3
InChIKeyWQVZUHASBBEUOL-UHFFFAOYSA-N
XLogP1.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.12
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]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one (CID 63768296) is 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCOCCCl)c(C)n1.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is WQVZUHASBBEUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-8-7-10(14)13(9(2)12-8)4-6-15-5-3-11/h7H,3-6H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 230.69 g/mol, XLogP of 1.12, 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]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63768296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).