3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate

C17H20N4O3 — CID 42302352

IUPAC3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
SMILESO=C([O-])c1cccc(OCC[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C17H20N4O3/c22-16(23)14-3-1-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17-18-5-2-6-19-17/h1-6,13H,7-12H2,(H,22,23)
InChIKeyLPJDZVQZVNXMLW-UHFFFAOYSA-N
MW328.37 g/mol
LogP-1.38
Rot. Bonds6

About 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate

3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate (PubChem CID 42302352) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Name3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
PubChem CID42302352
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
SMILESO=C([O-])c1cccc(OCC[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C17H20N4O3/c22-16(23)14-3-1-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17-18-5-2-6-19-17/h1-6,13H,7-12H2,(H,22,23)
InChIKeyLPJDZVQZVNXMLW-UHFFFAOYSA-N
XLogP-1.38
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
3-tetradecoxybenzoate
CID 168826216
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate
CID 39159784
4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate
CID 44657389
3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
CID 42338586
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate?
The IUPAC name of 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate (CID 42302352) is 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate.
What is the SMILES notation for 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate?
The canonical SMILES for 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate is O=C([O-])c1cccc(OCC[NH+]2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate?
The InChIKey is LPJDZVQZVNXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16(23)14-3-1-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17-18-5-2-6-19-17/h1-6,13H,7-12H2,(H,22,23).
What are the key properties of 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate?
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate has a molecular weight of 328.37 g/mol, XLogP of -1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate is sourced from PubChem (CID 42302352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).