ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate

C17H24N6O4 — CID 108531691

IUPACethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C17H24N6O4/c1-2-27-17(26)23-12-8-21(9-13-23)15(25)14(24)20-6-10-22(11-7-20)16-18-4-3-5-19-16/h3-5H,2,6-13H2,1H3
InChIKeyLBLGZCVGDVKWFX-UHFFFAOYSA-N
MW376.42 g/mol
LogP-0.57
Rot. Bonds2

About ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 108531691) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID108531691
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C17H24N6O4/c1-2-27-17(26)23-12-8-21(9-13-23)15(25)14(24)20-6-10-22(11-7-20)16-18-4-3-5-19-16/h3-5H,2,6-13H2,1H3
InChIKeyLBLGZCVGDVKWFX-UHFFFAOYSA-N
XLogP-0.57
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
ethyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
CID 103633734
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoate
CID 78964151
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-imidazo[1,2-b][1,2,4,5]tetrazin-3-ylpiperazine-1-carboxylate
CID 3716660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate (CID 108531691) is ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is LBLGZCVGDVKWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4/c1-2-27-17(26)23-12-8-21(9-13-23)15(25)14(24)20-6-10-22(11-7-20)16-18-4-3-5-19-16/h3-5H,2,6-13H2,1H3.
What are the key properties of ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 376.42 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).