[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

C20H23ClN4O4 — CID 9200060

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23ClN4O4/c1-20(2,29-16-6-4-15(21)5-7-16)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-3-9-23-19/h3-9H,10-14H2,1-2H3
InChIKeyMXXQOOJAHQXAAK-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.18
Rot. Bonds6

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 9200060) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID9200060
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23ClN4O4/c1-20(2,29-16-6-4-15(21)5-7-16)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-3-9-23-19/h3-9H,10-14H2,1-2H3
InChIKeyMXXQOOJAHQXAAK-UHFFFAOYSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642237
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231016
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 9200060) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is MXXQOOJAHQXAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-20(2,29-16-6-4-15(21)5-7-16)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-3-9-23-19/h3-9H,10-14H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 418.88 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 9200060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).