ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate

C19H16F2N4O2 — CID 112906518

IUPACethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O2/c1-2-27-18(26)12-3-6-14(7-4-12)23-17-9-10-22-19(25-17)24-16-8-5-13(20)11-15(16)21/h3-11H,2H2,1H3,(H2,22,23,24,25)
InChIKeyKTPRRXRNHNQJLP-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112906518) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112906518
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C19H16F2N4O2/c1-2-27-18(26)12-3-6-14(7-4-12)23-17-9-10-22-19(25-17)24-16-8-5-13(20)11-15(16)21/h3-11H,2H2,1H3,(H2,22,23,24,25)
InChIKeyKTPRRXRNHNQJLP-UHFFFAOYSA-N
XLogP4.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
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
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882773
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate (CID 112906518) is ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is KTPRRXRNHNQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-2-27-18(26)12-3-6-14(7-4-12)23-17-9-10-22-19(25-17)24-16-8-5-13(20)11-15(16)21/h3-11H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 370.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112906518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).