1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone

C16H17BrN4O3 — CID 122258729

IUPAC1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C16H17BrN4O3/c17-12-7-19-16(20-8-12)24-14-4-2-6-21(10-14)15(22)11-23-13-3-1-5-18-9-13/h1,3,5,7-9,14H,2,4,6,10-11H2
InChIKeyJRHKKFQKSKBUCN-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.08
Rot. Bonds5

About 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone

1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone (PubChem CID 122258729) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone
PubChem CID122258729
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C16H17BrN4O3/c17-12-7-19-16(20-8-12)24-14-4-2-6-21(10-14)15(22)11-23-13-3-1-5-18-9-13/h1,3,5,7-9,14H,2,4,6,10-11H2
InChIKeyJRHKKFQKSKBUCN-UHFFFAOYSA-N
XLogP2.08
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-3-yloxy-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255663
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258916
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122268059
1-[(3S)-3-benzoylpiperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124751798
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 122259026
1-(2-pyridin-3-yloxyacetyl)pyrrolidine-3-carboxylic acid
CID 119353905
benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 122258979
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258424
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 125012200
2-(3-methylphenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255771
3-(5-bromopyrimidin-2-yl)oxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 122259079
2-(3-methoxyphenoxy)-1-[(3S)-3-pyrazin-2-yloxypiperidin-1-yl]ethanone
CID 100645154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone (CID 122258729) is 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone is O=C(COc1cccnc1)N1CCCC(Oc2ncc(Br)cn2)C1.
What is the InChIKey of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is JRHKKFQKSKBUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c17-12-7-19-16(20-8-12)24-14-4-2-6-21(10-14)15(22)11-23-13-3-1-5-18-9-13/h1,3,5,7-9,14H,2,4,6,10-11H2.
What are the key properties of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone?
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 393.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 122258729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).