methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate

C24H19FN4O3 — CID 163212184

IUPACmethyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2F)c1
InChIInChI=1S/C24H19FN4O3/c1-31-23(30)16-6-5-7-18(14-16)27-22-21(25)15-26-24(29-22)28-17-10-12-20(13-11-17)32-19-8-3-2-4-9-19/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyYOENYFZBNQXOEO-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.68
Rot. Bonds7

About methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 163212184) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID163212184
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Namemethyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2F)c1
InChIInChI=1S/C24H19FN4O3/c1-31-23(30)16-6-5-7-18(14-16)27-22-21(25)15-26-24(29-22)28-17-10-12-20(13-11-17)32-19-8-3-2-4-9-19/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyYOENYFZBNQXOEO-UHFFFAOYSA-N
XLogP5.68
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 163212184) is methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2F)c1.
What is the InChIKey of methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YOENYFZBNQXOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-31-23(30)16-6-5-7-18(14-16)27-22-21(25)15-26-24(29-22)28-17-10-12-20(13-11-17)32-19-8-3-2-4-9-19/h2-15H,1H3,(H2,26,27,28,29).
What are the key properties of methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 430.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 163212184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).