1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone

C17H19BrN4O3 — CID 46454717

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C17H19BrN4O3/c1-24-14-4-2-3-5-15(14)25-12-16(23)21-6-8-22(9-7-21)17-19-10-13(18)11-20-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeyCBNBIDOADFGVQW-UHFFFAOYSA-N
MW407.27 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 46454717) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID46454717
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C17H19BrN4O3/c1-24-14-4-2-3-5-15(14)25-12-16(23)21-6-8-22(9-7-21)17-19-10-13(18)11-20-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeyCBNBIDOADFGVQW-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 113075819
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 35376587
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
2-(2-methoxyphenoxy)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073699
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 46454717) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is CBNBIDOADFGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-24-14-4-2-3-5-15(14)25-12-16(23)21-6-8-22(9-7-21)17-19-10-13(18)11-20-17/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 407.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 46454717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).