ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate

C23H25N5O2 — CID 129245451

IUPACethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C23H25N5O2/c1-2-30-23(29)18-5-3-17(4-6-18)22-25-12-11-21(27-22)26-19-7-9-20(10-8-19)28-15-13-24-14-16-28/h3-12,24H,2,13-16H2,1H3,(H,25,26,27)
InChIKeyGFYUIOVVJOWISE-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.47
Rot. Bonds6

About ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate

ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate (PubChem CID 129245451) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate
PubChem CID129245451
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C23H25N5O2/c1-2-30-23(29)18-5-3-17(4-6-18)22-25-12-11-21(27-22)26-19-7-9-20(10-8-19)28-15-13-24-14-16-28/h3-12,24H,2,13-16H2,1H3,(H,25,26,27)
InChIKeyGFYUIOVVJOWISE-UHFFFAOYSA-N
XLogP3.47
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate (CID 129245451) is ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate is CCOC(=O)c1ccc(-c2nccc(Nc3ccc(N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate?
The InChIKey is GFYUIOVVJOWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-23(29)18-5-3-17(4-6-18)22-25-12-11-21(27-22)26-19-7-9-20(10-8-19)28-15-13-24-14-16-28/h3-12,24H,2,13-16H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate?
ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate has a molecular weight of 403.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 129245451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).