[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

C18H20N4O3S — CID 8568157

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C/C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O3S/c1-14-5-12-26-15(14)3-4-17(24)25-13-16(23)21-8-10-22(11-9-21)18-19-6-2-7-20-18/h2-7,12H,8-11,13H2,1H3/b4-3+
InChIKeyGPYOUYYKGJGRMR-ONEGZZNKSA-N
MW372.45 g/mol
LogP1.75
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8568157) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID8568157
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C/C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O3S/c1-14-5-12-26-15(14)3-4-17(24)25-13-16(23)21-8-10-22(11-9-21)18-19-6-2-7-20-18/h2-7,12H,8-11,13H2,1H3/b4-3+
InChIKeyGPYOUYYKGJGRMR-ONEGZZNKSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588053
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 27957242
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
[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-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 14126979
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 27027912
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] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 8568157) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is Cc1ccsc1/C=C/C(=O)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is GPYOUYYKGJGRMR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-14-5-12-26-15(14)3-4-17(24)25-13-16(23)21-8-10-22(11-9-21)18-19-6-2-7-20-18/h2-7,12H,8-11,13H2,1H3/b4-3+.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 372.45 g/mol, XLogP of 1.75, 5 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] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8568157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).