[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate

C17H18ClN5O3 — CID 9078959

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl
InChIInChI=1S/C17H18ClN5O3/c18-13-3-2-12(10-14(13)19)16(25)26-11-15(24)22-6-8-23(9-7-22)17-20-4-1-5-21-17/h1-5,10H,6-9,11,19H2
InChIKeyAGQDFEZCSRTEET-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.22
Rot. Bonds4

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 9078959) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
PubChem CID9078959
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl
InChIInChI=1S/C17H18ClN5O3/c18-13-3-2-12(10-14(13)19)16(25)26-11-15(24)22-6-8-23(9-7-22)17-20-4-1-5-21-17/h1-5,10H,6-9,11,19H2
InChIKeyAGQDFEZCSRTEET-UHFFFAOYSA-N
XLogP1.22
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231016
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[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] 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] 2-chloro-5-nitrobenzoate
CID 27867983
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
CID 8509538
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542517

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate (CID 9078959) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is AGQDFEZCSRTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c18-13-3-2-12(10-14(13)19)16(25)26-11-15(24)22-6-8-23(9-7-22)17-20-4-1-5-21-17/h1-5,10H,6-9,11,19H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 375.82 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).