methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate

C21H22N4O5 — CID 8806245

IUPACmethyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H22N4O5/c1-29-20(28)17-6-3-16(4-7-17)5-8-19(27)30-15-18(26)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2-10H,11-15H2,1H3/b8-5+
InChIKeyRLNCLLZVBBKRCO-VMPITWQZSA-N
MW410.43 g/mol
LogP1.17
Rot. Bonds6

About methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate (PubChem CID 8806245) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
PubChem CID8806245
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H22N4O5/c1-29-20(28)17-6-3-16(4-7-17)5-8-19(27)30-15-18(26)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2-10H,11-15H2,1H3/b8-5+
InChIKeyRLNCLLZVBBKRCO-VMPITWQZSA-N
XLogP1.17
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate with MolForge

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Related Compounds

[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-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] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588053
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8568157
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55399712
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate (CID 8806245) is methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate?
The InChIKey is RLNCLLZVBBKRCO-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-29-20(28)17-6-3-16(4-7-17)5-8-19(27)30-15-18(26)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2-10H,11-15H2,1H3/b8-5+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate has a molecular weight of 410.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate is sourced from PubChem (CID 8806245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).