[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate

C21H27N5O3 — CID 9203260

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-3-24(4-2)18-8-6-17(7-9-18)20(28)29-16-19(27)25-12-14-26(15-13-25)21-22-10-5-11-23-21/h5-11H,3-4,12-16H2,1-2H3
InChIKeyIPRUFCYZYXMMLI-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.83
Rot. Bonds7

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate (PubChem CID 9203260) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
PubChem CID9203260
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-3-24(4-2)18-8-6-17(7-9-18)20(28)29-16-19(27)25-12-14-26(15-13-25)21-22-10-5-11-23-21/h5-11H,3-4,12-16H2,1-2H3
InChIKeyIPRUFCYZYXMMLI-UHFFFAOYSA-N
XLogP1.83
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2387369
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55399712
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245
[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-methylsulfanylpyridine-3-carboxylate
CID 9343773
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386251

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate (CID 9203260) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate?
The InChIKey is IPRUFCYZYXMMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-24(4-2)18-8-6-17(7-9-18)20(28)29-16-19(27)25-12-14-26(15-13-25)21-22-10-5-11-23-21/h5-11H,3-4,12-16H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate has a molecular weight of 397.48 g/mol, XLogP of 1.83, 7 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] 4-(diethylamino)benzoate is sourced from PubChem (CID 9203260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).