ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate

C16H16ClFN2O3 — CID 143876501

IUPACethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(CC)nc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H16ClFN2O3/c1-3-11-8-14(23-9-15(21)22-4-2)20-16(19-11)10-5-6-12(17)13(18)7-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKZKLRCHHRGTTST-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate

ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate (PubChem CID 143876501) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate
PubChem CID143876501
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Nameethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(CC)nc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H16ClFN2O3/c1-3-11-8-14(23-9-15(21)22-4-2)20-16(19-11)10-5-6-12(17)13(18)7-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKZKLRCHHRGTTST-UHFFFAOYSA-N
XLogP3.44
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate (CID 143876501) is ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate is CCOC(=O)COc1cc(CC)nc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate?
The InChIKey is KZKLRCHHRGTTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-3-11-8-14(23-9-15(21)22-4-2)20-16(19-11)10-5-6-12(17)13(18)7-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate?
ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate has a molecular weight of 338.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-ethylpyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 143876501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).