ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate

C26H28N4O4 — CID 46081743

IUPACethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H28N4O4/c1-2-33-25(32)13-12-24(31)29-16-18-30(19-17-29)26-27-15-14-23(28-26)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h3-11,14-15H,2,12-13,16-19H2,1H3
InChIKeyMYFVICLXTNIXBH-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.93
Rot. Bonds8

About ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate

ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate (PubChem CID 46081743) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
PubChem CID46081743
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H28N4O4/c1-2-33-25(32)13-12-24(31)29-16-18-30(19-17-29)26-27-15-14-23(28-26)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h3-11,14-15H,2,12-13,16-19H2,1H3
InChIKeyMYFVICLXTNIXBH-UHFFFAOYSA-N
XLogP3.93
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate with MolForge

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Related Compounds

1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
CID 46082185
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694
(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081731
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 46081665
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 77089142
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
(2-amino-2-oxoethyl) 3-[1-(4-phenylpyrimidin-2-yl)piperidin-4-yl]propanoate
CID 58032701

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate (CID 46081743) is ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate?
The InChIKey is MYFVICLXTNIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-2-33-25(32)13-12-24(31)29-16-18-30(19-17-29)26-27-15-14-23(28-26)20-8-10-22(11-9-20)34-21-6-4-3-5-7-21/h3-11,14-15H,2,12-13,16-19H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate?
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate has a molecular weight of 460.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 46081743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).