ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate

C23H24N4O3 — CID 25062762

IUPACethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-2-30-22(28)18-5-3-17(4-6-18)21-11-12-24-23(26-21)25-19-7-9-20(10-8-19)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,25,26)
InChIKeyNPXWSRDMHQCNRM-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.90
Rot. Bonds6

About ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate

ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate (PubChem CID 25062762) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate
PubChem CID25062762
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Nameethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-2-30-22(28)18-5-3-17(4-6-18)21-11-12-24-23(26-21)25-19-7-9-20(10-8-19)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,25,26)
InChIKeyNPXWSRDMHQCNRM-UHFFFAOYSA-N
XLogP3.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate (CID 25062762) is ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate is CCOC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate?
The InChIKey is NPXWSRDMHQCNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-30-22(28)18-5-3-17(4-6-18)21-11-12-24-23(26-21)25-19-7-9-20(10-8-19)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate?
ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate has a molecular weight of 404.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 25062762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).