2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H22N4O2 — CID 4816169

IUPAC2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N4O2/c1-14-5-3-6-15(2)17(14)24-13-16(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h3-8H,9-13H2,1-2H3
InChIKeyPMKLSJIHAUWFPC-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.82
Rot. Bonds4

About 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4816169) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4816169
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N4O2/c1-14-5-3-6-15(2)17(14)24-13-16(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h3-8H,9-13H2,1-2H3
InChIKeyPMKLSJIHAUWFPC-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
2-(2,6-dimethylphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39363116
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-quinolin-8-yloxyethanone
CID 110855024
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
1-(4-aminopiperidin-1-yl)-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 119376715
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156670
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4816169) is 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cccc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PMKLSJIHAUWFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-5-3-6-15(2)17(14)24-13-16(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h3-8H,9-13H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4816169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).