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

C16H18N4O2 — CID 2707490

IUPAC2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-22-14-5-2-1-3-6-14)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h1-8H,9-13H2
InChIKeyMLAOZSLQQSTZIO-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.20
Rot. Bonds4

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

2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 2707490) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID2707490
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(13-22-14-5-2-1-3-6-14)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h1-8H,9-13H2
InChIKeyMLAOZSLQQSTZIO-UHFFFAOYSA-N
XLogP1.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 2707490) is 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is MLAOZSLQQSTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(13-22-14-5-2-1-3-6-14)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h1-8H,9-13H2.
What are the key properties of 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 298.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2707490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).