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

C21H22N4O2 — CID 112902880

IUPACethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-15-5-9-18(10-6-15)24-21-22-14-13-19(25-21)23-17-11-7-16(8-12-17)20(26)27-4-2/h5-14H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyMGIFWKDMZHEHHD-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.70
Rot. Bonds7

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

ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112902880) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112902880
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-15-5-9-18(10-6-15)24-21-22-14-13-19(25-21)23-17-11-7-16(8-12-17)20(26)27-4-2/h5-14H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyMGIFWKDMZHEHHD-UHFFFAOYSA-N
XLogP4.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
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-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112895443
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-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate (CID 112902880) is ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(Nc3ccc(CC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MGIFWKDMZHEHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-15-5-9-18(10-6-15)24-21-22-14-13-19(25-21)23-17-11-7-16(8-12-17)20(26)27-4-2/h5-14H,3-4H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112902880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).