ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate

C21H19ClFN3O3 — CID 58134499

IUPACethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H19ClFN3O3/c1-3-29-20(27)12-24-19-11-18(14-6-9-16(22)17(23)10-14)25-21(26-19)13-4-7-15(28-2)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyFXTWOAZNPMSNEB-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.59
Rot. Bonds7

About ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate

ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate (PubChem CID 58134499) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
PubChem CID58134499
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Nameethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H19ClFN3O3/c1-3-29-20(27)12-24-19-11-18(14-6-9-16(22)17(23)10-14)25-21(26-19)13-4-7-15(28-2)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyFXTWOAZNPMSNEB-UHFFFAOYSA-N
XLogP4.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
CID 58134611
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)-5-formylpyrimidin-4-yl]oxyacetate
CID 58134482
2-[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]oxyacetic acid
CID 58134461
N-tert-butyl-2-(2-tert-butylpyrazol-3-yl)-6-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide;N-tert-butyl-2-(2-tert-butylpyrazol-3-yl)-6-(4-methoxyphenyl)pyridine-4-carboxamide
CID 159712176
2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290858
ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-5-(hydroxymethyl)pyrimidin-4-yl]oxyacetate
CID 58134319
ethyl 2-[(6-chloro-4-cyano-2-pyridinyl)amino]acetate
CID 83074601
ethyl 2-[(2-fluoro-4-methoxybenzoyl)amino]acetate
CID 87037221
2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290856
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate (CID 58134499) is ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate?
The InChIKey is FXTWOAZNPMSNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-3-29-20(27)12-24-19-11-18(14-6-9-16(22)17(23)10-14)25-21(26-19)13-4-7-15(28-2)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate has a molecular weight of 415.85 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 58134499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).