2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H20N4O2 — CID 2549123

IUPAC2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20N4O2/c27-20(25-10-12-26(13-11-25)22-23-8-3-9-24-22)14-17-15-28-19-7-6-16-4-1-2-5-18(16)21(17)19/h1-9,15H,10-14H2
InChIKeyJWLKTPXQXDHIGR-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.27
Rot. Bonds3

About 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 2549123) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID2549123
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20N4O2/c27-20(25-10-12-26(13-11-25)22-23-8-3-9-24-22)14-17-15-28-19-7-6-16-4-1-2-5-18(16)21(17)19/h1-9,15H,10-14H2
InChIKeyJWLKTPXQXDHIGR-UHFFFAOYSA-N
XLogP3.27
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 2549123) is 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JWLKTPXQXDHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-20(25-10-12-26(13-11-25)22-23-8-3-9-24-22)14-17-15-28-19-7-6-16-4-1-2-5-18(16)21(17)19/h1-9,15H,10-14H2.
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 372.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).