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

C20H15ClF2N2O3 — CID 58134253

IUPACethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15ClF2N2O3/c1-2-27-19(26)11-28-18-10-17(13-5-8-15(21)16(23)9-13)24-20(25-18)12-3-6-14(22)7-4-12/h3-10H,2,11H2,1H3
InChIKeyIKWSSEROUPVCPX-UHFFFAOYSA-N
MW404.80 g/mol
LogP4.68
Rot. Bonds6

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

ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (PubChem CID 58134253) has the molecular formula C20H15ClF2N2O3 and a molecular weight of 404.80 g/mol. Its IUPAC name is ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
PubChem CID58134253
Molecular FormulaC20H15ClF2N2O3
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Nameethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15ClF2N2O3/c1-2-27-19(26)11-28-18-10-17(13-5-8-15(21)16(23)9-13)24-20(25-18)12-3-6-14(22)7-4-12/h3-10H,2,11H2,1H3
InChIKeyIKWSSEROUPVCPX-UHFFFAOYSA-N
XLogP4.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (CID 58134253) is ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is CCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The InChIKey is IKWSSEROUPVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3/c1-2-27-19(26)11-28-18-10-17(13-5-8-15(21)16(23)9-13)24-20(25-18)12-3-6-14(22)7-4-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate has a molecular weight of 404.80 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 58134253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).