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

C20H20N4O2 — CID 112901962

IUPACethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-26-19(25)15-6-10-17(11-7-15)23-20-21-13-12-18(24-20)22-16-8-4-14(2)5-9-16/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyAYPVLOGXJPXMFQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.45
Rot. Bonds6

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

ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112901962) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112901962
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-26-19(25)15-6-10-17(11-7-15)23-20-21-13-12-18(24-20)22-16-8-4-14(2)5-9-16/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyAYPVLOGXJPXMFQ-UHFFFAOYSA-N
XLogP4.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
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-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate (CID 112901962) is ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is AYPVLOGXJPXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-26-19(25)15-6-10-17(11-7-15)23-20-21-13-12-18(24-20)22-16-8-4-14(2)5-9-16/h4-13H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112901962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).