2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone

C13H18BrN5O — CID 64610567

IUPAC2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1CNC1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN5O/c14-11-8-16-13(17-9-11)19-3-1-18(2-4-19)12(20)5-10-6-15-7-10/h8-10,15H,1-7H2
InChIKeyBQAPORROOWNUHP-UHFFFAOYSA-N
MW340.23 g/mol
LogP0.50
Rot. Bonds3

About 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone

2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 64610567) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID64610567
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1CNC1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN5O/c14-11-8-16-13(17-9-11)19-3-1-18(2-4-19)12(20)5-10-6-15-7-10/h8-10,15H,1-7H2
InChIKeyBQAPORROOWNUHP-UHFFFAOYSA-N
XLogP0.50
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminocyclobutyl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79844040
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115586809
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 60947880
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 60948000
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 60946563
2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79472992
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 63143756
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 103813525
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 46454717

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (CID 64610567) is 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is O=C(CC1CNC1)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is BQAPORROOWNUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c14-11-8-16-13(17-9-11)19-3-1-18(2-4-19)12(20)5-10-6-15-7-10/h8-10,15H,1-7H2.
What are the key properties of 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 340.23 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 64610567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).