ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate

C19H17FN4O2 — CID 112906297

IUPACethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O2/c1-2-26-18(25)13-6-8-15(9-7-13)22-17-10-11-21-19(24-17)23-16-5-3-4-14(20)12-16/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyJFAUARLIHOXHRW-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.28
Rot. Bonds6

About ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112906297) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112906297
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Nameethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O2/c1-2-26-18(25)13-6-8-15(9-7-13)22-17-10-11-21-19(24-17)23-16-5-3-4-14(20)12-16/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyJFAUARLIHOXHRW-UHFFFAOYSA-N
XLogP4.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882773
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate (CID 112906297) is ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JFAUARLIHOXHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-26-18(25)13-6-8-15(9-7-13)22-17-10-11-21-19(24-17)23-16-5-3-4-14(20)12-16/h3-12H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 352.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112906297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).