[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

C16H15Cl2N5O3 — CID 9231016

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2N5O3/c17-12-8-11(9-21-14(12)18)15(25)26-10-13(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-9H,4-7,10H2
InChIKeyLZIZOSBPHJBHMF-UHFFFAOYSA-N
MW396.23 g/mol
LogP1.68
Rot. Bonds4

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 9231016) has the molecular formula C16H15Cl2N5O3 and a molecular weight of 396.23 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID9231016
Molecular FormulaC16H15Cl2N5O3
Molecular Weight396.23 g/mol
Exact Mass395.06
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2N5O3/c17-12-8-11(9-21-14(12)18)15(25)26-10-13(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-9H,4-7,10H2
InChIKeyLZIZOSBPHJBHMF-UHFFFAOYSA-N
XLogP1.68
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626
[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-formylbenzoate
CID 9019726
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46814013
[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-methoxybenzoate
CID 9011210
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2345805
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
CID 27867983
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260
[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-acetyl-1H-pyrrole-2-carboxylate
CID 9386251
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 9231016) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is LZIZOSBPHJBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O3/c17-12-8-11(9-21-14(12)18)15(25)26-10-13(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-9H,4-7,10H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 1.68, 4 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 9231016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).