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

C20H17N5O2 — CID 112906530

IUPACethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2/c1-2-27-19(26)15-6-8-16(9-7-15)24-20-22-11-10-18(25-20)23-17-5-3-4-14(12-17)13-21/h3-12H,2H2,1H3,(H2,22,23,24,25)
InChIKeyYEYQCILRUYXGHF-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112906530) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112906530
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2/c1-2-27-19(26)15-6-8-16(9-7-15)24-20-22-11-10-18(25-20)23-17-5-3-4-14(12-17)13-21/h3-12H,2H2,1H3,(H2,22,23,24,25)
InChIKeyYEYQCILRUYXGHF-UHFFFAOYSA-N
XLogP4.01
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate (CID 112906530) is ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YEYQCILRUYXGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-2-27-19(26)15-6-8-16(9-7-15)24-20-22-11-10-18(25-20)23-17-5-3-4-14(12-17)13-21/h3-12H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112906530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).