4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

C20H18N4O4 — CID 113193873

IUPAC4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H18N4O4/c1-2-28-19(27)14-5-9-16(10-6-14)23-20-21-12-11-17(24-20)22-15-7-3-13(4-8-15)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJSKLVNKSYAMCEN-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.84
Rot. Bonds7

About 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193873) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193873
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H18N4O4/c1-2-28-19(27)14-5-9-16(10-6-14)23-20-21-12-11-17(24-20)22-15-7-3-13(4-8-15)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJSKLVNKSYAMCEN-UHFFFAOYSA-N
XLogP3.84
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
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-[[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-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193873) is 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is CCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JSKLVNKSYAMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-2-28-19(27)14-5-9-16(10-6-14)23-20-21-12-11-17(24-20)22-15-7-3-13(4-8-15)18(25)26/h3-12H,2H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 378.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).