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

C18H21ClN4O2 — CID 4814310

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-13-10-15(19)11-14(2)17(13)25-12-16(24)22-6-8-23(9-7-22)18-20-4-3-5-21-18/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyWPTVBRVKSWFPSN-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.47
Rot. Bonds4

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

2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4814310) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4814310
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21ClN4O2/c1-13-10-15(19)11-14(2)17(13)25-12-16(24)22-6-8-23(9-7-22)18-20-4-3-5-21-18/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyWPTVBRVKSWFPSN-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4814310) is 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc(Cl)cc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WPTVBRVKSWFPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13-10-15(19)11-14(2)17(13)25-12-16(24)22-6-8-23(9-7-22)18-20-4-3-5-21-18/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 360.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4814310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).