2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H17ClN4O2 — CID 2103434

IUPAC2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17ClN4O2/c17-13-2-4-14(5-3-13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
InChIKeyXFHFTQFRRULPIW-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.86
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 2103434) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID2103434
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17ClN4O2/c17-13-2-4-14(5-3-13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
InChIKeyXFHFTQFRRULPIW-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 2103434) is 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XFHFTQFRRULPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-13-2-4-14(5-3-13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2.
What are the key properties of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 332.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).