2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H26N4O2 — CID 8933759

IUPAC2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-20(2,3)16-5-7-17(8-6-16)26-15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3
InChIKeyZIDNLXGACQKCFW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8933759) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID8933759
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-20(2,3)16-5-7-17(8-6-16)26-15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3
InChIKeyZIDNLXGACQKCFW-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 8933759) is 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZIDNLXGACQKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-20(2,3)16-5-7-17(8-6-16)26-15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8933759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).