2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone

C19H21ClN4O2 — CID 156604902

IUPAC2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CC2CCC1CN(c1ncccn1)C2
InChIInChI=1S/C19H21ClN4O2/c20-15-3-1-4-17(9-15)26-13-18(25)24-11-14-5-6-16(24)12-23(10-14)19-21-7-2-8-22-19/h1-4,7-9,14,16H,5-6,10-13H2
InChIKeyXZRVZLKDHKYDJT-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.64
Rot. Bonds4

About 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone

2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone (PubChem CID 156604902) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
PubChem CID156604902
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CC2CCC1CN(c1ncccn1)C2
InChIInChI=1S/C19H21ClN4O2/c20-15-3-1-4-17(9-15)26-13-18(25)24-11-14-5-6-16(24)12-23(10-14)19-21-7-2-8-22-19/h1-4,7-9,14,16H,5-6,10-13H2
InChIKeyXZRVZLKDHKYDJT-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone with MolForge

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Related Compounds

2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 72847592
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[2-(3-chlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356795
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80678728
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72877934
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The IUPAC name of 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone (CID 156604902) is 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone is O=C(COc1cccc(Cl)c1)N1CC2CCC1CN(c1ncccn1)C2.
What is the InChIKey of 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The InChIKey is XZRVZLKDHKYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c20-15-3-1-4-17(9-15)26-13-18(25)24-11-14-5-6-16(24)12-23(10-14)19-21-7-2-8-22-19/h1-4,7-9,14,16H,5-6,10-13H2.
What are the key properties of 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone has a molecular weight of 372.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone is sourced from PubChem (CID 156604902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).