ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate

C21H17ClF2N2O4 — CID 58134319

IUPACethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C21H17ClF2N2O4/c1-2-29-18(28)11-30-21-15(10-27)19(12-3-6-14(23)7-4-12)25-20(26-21)13-5-8-16(22)17(24)9-13/h3-9,27H,2,10-11H2,1H3
InChIKeyBIJWZQZORORHCM-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate

ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate (PubChem CID 58134319) has the molecular formula C21H17ClF2N2O4 and a molecular weight of 434.83 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
PubChem CID58134319
Molecular FormulaC21H17ClF2N2O4
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C21H17ClF2N2O4/c1-2-29-18(28)11-30-21-15(10-27)19(12-3-6-14(23)7-4-12)25-20(26-21)13-5-8-16(22)17(24)9-13/h3-9,27H,2,10-11H2,1H3
InChIKeyBIJWZQZORORHCM-UHFFFAOYSA-N
XLogP4.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
CID 58134482
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetic acid
CID 58134461
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
CID 58134499
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-yl]acetate
CID 139559199
ethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)oxyacetate
CID 134521692
ethyl 2-(2-phenylquinazolin-4-yl)oxyacetate
CID 741296
2-[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-2-yl]oxyacetic acid
CID 58134417
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
4,6-dichloro-2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 63613658
sodium;2,4-dichloro-6-(4-fluorophenyl)pyrimidine;2-[2-(3,5-difluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(3,5-difluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;2,4,6-trichloropyrimidine
CID 159742622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate (CID 58134319) is ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)c1CO.
What is the InChIKey of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate?
The InChIKey is BIJWZQZORORHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4/c1-2-29-18(28)11-30-21-15(10-27)19(12-3-6-14(23)7-4-12)25-20(26-21)13-5-8-16(22)17(24)9-13/h3-9,27H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate?
ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate has a molecular weight of 434.83 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 58134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).