ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate

C25H25F3N4O4 — CID 22061076

IUPACethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(CC(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C25H25F3N4O4/c1-3-35-21(33)13-16-5-9-18(10-6-16)30-23-20(25(26,27)28)15-29-24(32-23)31-19-11-7-17(8-12-19)14-22(34)36-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyWNZOCQVFWBDHRU-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.19
Rot. Bonds10

About ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate

ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 22061076) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate
PubChem CID22061076
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Nameethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(CC(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C25H25F3N4O4/c1-3-35-21(33)13-16-5-9-18(10-6-16)30-23-20(25(26,27)28)15-29-24(32-23)31-19-11-7-17(8-12-19)14-22(34)36-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyWNZOCQVFWBDHRU-UHFFFAOYSA-N
XLogP5.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate (CID 22061076) is ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(CC(=O)OCC)cc3)n2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is WNZOCQVFWBDHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-3-35-21(33)13-16-5-9-18(10-6-16)30-23-20(25(26,27)28)15-29-24(32-23)31-19-11-7-17(8-12-19)14-22(34)36-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,29,30,31,32).
What are the key properties of ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 502.49 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[4-(2-ethoxy-2-oxoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 22061076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).