[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H25N5O5 — CID 55399712

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H25N5O5/c1-16-20(17(2)33-26-16)14-31-19-6-4-18(5-7-19)22(30)32-15-21(29)27-10-12-28(13-11-27)23-24-8-3-9-25-23/h3-9H,10-15H2,1-2H3
InChIKeyWIPKLFHZNPPMQO-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.17
Rot. Bonds7

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55399712) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID55399712
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H25N5O5/c1-16-20(17(2)33-26-16)14-31-19-6-4-18(5-7-19)22(30)32-15-21(29)27-10-12-28(13-11-27)23-24-8-3-9-25-23/h3-9H,10-15H2,1-2H3
InChIKeyWIPKLFHZNPPMQO-UHFFFAOYSA-N
XLogP2.17
TPSA110.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55399712) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is WIPKLFHZNPPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-16-20(17(2)33-26-16)14-31-19-6-4-18(5-7-19)22(30)32-15-21(29)27-10-12-28(13-11-27)23-24-8-3-9-25-23/h3-9H,10-15H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 451.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55399712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).