2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H22N4O2 — CID 2381168

IUPAC2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-10-15(2)12-16(11-14)24-13-17(23)21-6-8-22(9-7-21)18-19-4-3-5-20-18/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyLEIPUZHHOGFXDR-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.82
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 2381168) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID2381168
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-10-15(2)12-16(11-14)24-13-17(23)21-6-8-22(9-7-21)18-19-4-3-5-20-18/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyLEIPUZHHOGFXDR-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

2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133421398
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 119934690
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-5-methylphenyl)acetate
CID 8543377

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 2381168) is 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc(C)cc(OCC(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LEIPUZHHOGFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-10-15(2)12-16(11-14)24-13-17(23)21-6-8-22(9-7-21)18-19-4-3-5-20-18/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(3,5-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-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2381168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).