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

C16H17IN4O2 — CID 38880193

IUPAC2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccccc1I)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17IN4O2/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2
InChIKeyFEEJJJYQUHOAPR-UHFFFAOYSA-N
MW424.24 g/mol
LogP1.81
Rot. Bonds4

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

2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 38880193) has the molecular formula C16H17IN4O2 and a molecular weight of 424.24 g/mol. Its IUPAC name is 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID38880193
Molecular FormulaC16H17IN4O2
Molecular Weight424.24 g/mol
Exact Mass424.04
IUPAC Name2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccccc1I)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17IN4O2/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2
InChIKeyFEEJJJYQUHOAPR-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-(2-iodophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 61400060
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-quinolin-8-yloxyethanone
CID 110855024
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
CID 56764735
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 46454717
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 38880193) is 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccccc1I)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is FEEJJJYQUHOAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O2/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2.
What are the key properties of 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 424.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 38880193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).