ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate

C20H20FN5O3 — CID 21029856

IUPACethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate
SMILESCCOC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26)
InChIKeyMFAUAEUIDAAWOK-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate

ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate (PubChem CID 21029856) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate
PubChem CID21029856
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Nameethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate
SMILESCCOC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26)
InChIKeyMFAUAEUIDAAWOK-UHFFFAOYSA-N
XLogP3.78
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate?
The IUPAC name of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate (CID 21029856) is ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate.
What is the SMILES notation for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate?
The canonical SMILES for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate is CCOC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate?
The InChIKey is MFAUAEUIDAAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate?
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate has a molecular weight of 397.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate is sourced from PubChem (CID 21029856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).