4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one

C14H14Br2N6O2 — CID 17468480

IUPAC4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESO=C(Cn1ncc(Br)c(Br)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H14Br2N6O2/c15-10-8-19-22(13(24)12(10)16)9-11(23)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8H,4-7,9H2
InChIKeyOCLMKNKGRLRLRP-UHFFFAOYSA-N
MW458.11 g/mol
LogP0.91
Rot. Bonds3

About 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one

4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one (PubChem CID 17468480) has the molecular formula C14H14Br2N6O2 and a molecular weight of 458.11 g/mol. Its IUPAC name is 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one
PubChem CID17468480
Molecular FormulaC14H14Br2N6O2
Molecular Weight458.11 g/mol
Exact Mass455.95
IUPAC Name4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESO=C(Cn1ncc(Br)c(Br)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H14Br2N6O2/c15-10-8-19-22(13(24)12(10)16)9-11(23)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8H,4-7,9H2
InChIKeyOCLMKNKGRLRLRP-UHFFFAOYSA-N
XLogP0.91
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
4,5-dibromo-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]pyridazin-3-one
CID 17465410
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 29022062
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376360
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one (CID 17468480) is 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one is O=C(Cn1ncc(Br)c(Br)c1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The InChIKey is OCLMKNKGRLRLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N6O2/c15-10-8-19-22(13(24)12(10)16)9-11(23)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8H,4-7,9H2.
What are the key properties of 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one has a molecular weight of 458.11 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 17468480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).