[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C20H21ClN4O3 — CID 8642237

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-16-4-2-15(3-5-16)20(6-7-20)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-1-9-23-19/h1-5,8-9H,6-7,10-14H2
InChIKeyUVQYNECIRMJLFW-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.05
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 8642237) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID8642237
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-16-4-2-15(3-5-16)20(6-7-20)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-1-9-23-19/h1-5,8-9H,6-7,10-14H2
InChIKeyUVQYNECIRMJLFW-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 9200060
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
[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] 3-amino-4-chlorobenzoate
CID 9078959
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 8642237) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is UVQYNECIRMJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-16-4-2-15(3-5-16)20(6-7-20)18(27)28-14-17(26)24-10-12-25(13-11-24)19-22-8-1-9-23-19/h1-5,8-9H,6-7,10-14H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 400.87 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 8642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).