[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate

C17H16ClN5O5 — CID 27867983

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN5O5/c18-14-3-2-12(23(26)27)10-13(14)16(25)28-11-15(24)21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10H,6-9,11H2
InChIKeyXMPPYXAWUPMPOM-UHFFFAOYSA-N
MW405.80 g/mol
LogP1.54
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate (PubChem CID 27867983) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
PubChem CID27867983
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN5O5/c18-14-3-2-12(23(26)27)10-13(14)16(25)28-11-15(24)21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10H,6-9,11H2
InChIKeyXMPPYXAWUPMPOM-UHFFFAOYSA-N
XLogP1.54
TPSA118.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808717
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231016
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
[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
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133354892

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate (CID 27867983) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is XMPPYXAWUPMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c18-14-3-2-12(23(26)27)10-13(14)16(25)28-11-15(24)21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10H,6-9,11H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 405.80 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 27867983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).