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

C12H18BrN5O2 — CID 79472992

IUPAC2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESNCCOCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN5O2/c13-10-7-15-12(16-8-10)18-4-2-17(3-5-18)11(19)9-20-6-1-14/h7-8H,1-6,9,14H2
InChIKeyWSHMUCFZWHIXGQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP-0.14
Rot. Bonds5

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

2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 79472992) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID79472992
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESNCCOCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN5O2/c13-10-7-15-12(16-8-10)18-4-2-17(3-5-18)11(19)9-20-6-1-14/h7-8H,1-6,9,14H2
InChIKeyWSHMUCFZWHIXGQ-UHFFFAOYSA-N
XLogP-0.14
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(1-aminocyclobutyl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79844040
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115586809
2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 64610567
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 59559568
2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 79463430
2-(2-aminoethoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 79473756
1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 79473074
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 78968098
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (CID 79472992) is 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is NCCOCC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is WSHMUCFZWHIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c13-10-7-15-12(16-8-10)18-4-2-17(3-5-18)11(19)9-20-6-1-14/h7-8H,1-6,9,14H2.
What are the key properties of 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 344.21 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 79472992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).