ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate

C20H20N4O3 — CID 112866205

IUPACethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-20(25)14-7-9-15(10-8-14)23-18-12-19(22-13-21-18)24-16-5-4-6-17(11-16)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyXCGNJKSVDJJZLW-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.15
Rot. Bonds7

About ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866205) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866205
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-20(25)14-7-9-15(10-8-14)23-18-12-19(22-13-21-18)24-16-5-4-6-17(11-16)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyXCGNJKSVDJJZLW-UHFFFAOYSA-N
XLogP4.15
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 112866205) is ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XCGNJKSVDJJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-20(25)14-7-9-15(10-8-14)23-18-12-19(22-13-21-18)24-16-5-4-6-17(11-16)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).