2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H26N4O2 — CID 2471943

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H26N4O2/c1-15(2)17-6-5-16(3)13-18(17)26-14-19(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyWPZFZYQFTDABRR-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.64
Rot. Bonds5

About 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 2471943) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID2471943
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H26N4O2/c1-15(2)17-6-5-16(3)13-18(17)26-14-19(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyWPZFZYQFTDABRR-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 2471943) is 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WPZFZYQFTDABRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)17-6-5-16(3)13-18(17)26-14-19(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4-8,13,15H,9-12,14H2,1-3H3.
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2471943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).