2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

C17H20N4O2 — CID 47072316

IUPAC2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-16(14-23-15-6-2-1-3-7-15)20-10-5-11-21(13-12-20)17-18-8-4-9-19-17/h1-4,6-9H,5,10-14H2
InChIKeyPIUNZZOENYMDBV-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.59
Rot. Bonds4

About 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 47072316) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID47072316
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-16(14-23-15-6-2-1-3-7-15)20-10-5-11-21(13-12-20)17-18-8-4-9-19-17/h1-4,6-9H,5,10-14H2
InChIKeyPIUNZZOENYMDBV-UHFFFAOYSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone
CID 118165179
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 91797865
2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (CID 47072316) is 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(COc1ccccc1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is PIUNZZOENYMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(14-23-15-6-2-1-3-7-15)20-10-5-11-21(13-12-20)17-18-8-4-9-19-17/h1-4,6-9H,5,10-14H2.
What are the key properties of 2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 312.37 g/mol, XLogP of 1.59, 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-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 47072316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).