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

C19H16ClFN4O2 — CID 112904186

IUPACethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H16ClFN4O2/c1-2-27-18(26)12-3-5-13(6-4-12)23-17-9-10-22-19(25-17)24-14-7-8-16(21)15(20)11-14/h3-11H,2H2,1H3,(H2,22,23,24,25)
InChIKeyUJSDIZYBEPTJMW-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.93
Rot. Bonds6

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

ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112904186) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112904186
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Nameethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H16ClFN4O2/c1-2-27-18(26)12-3-5-13(6-4-12)23-17-9-10-22-19(25-17)24-14-7-8-16(21)15(20)11-14/h3-11H,2H2,1H3,(H2,22,23,24,25)
InChIKeyUJSDIZYBEPTJMW-UHFFFAOYSA-N
XLogP4.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.93
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-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate (CID 112904186) is ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UJSDIZYBEPTJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c1-2-27-18(26)12-3-5-13(6-4-12)23-17-9-10-22-19(25-17)24-14-7-8-16(21)15(20)11-14/h3-11H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 386.81 g/mol, XLogP of 4.93, 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-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112904186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).