5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one

C13H21BrN4O — CID 115624040

IUPAC5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NCCN2CCCCCC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-17-13(19)12(14)11(10-16-17)15-6-9-18-7-4-2-3-5-8-18/h10,15H,2-9H2,1H3
InChIKeyAUERFQRKXIRJLP-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.83
Rot. Bonds4

About 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one

5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 115624040) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
PubChem CID115624040
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NCCN2CCCCCC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-17-13(19)12(14)11(10-16-17)15-6-9-18-7-4-2-3-5-8-18/h10,15H,2-9H2,1H3
InChIKeyAUERFQRKXIRJLP-UHFFFAOYSA-N
XLogP1.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
CID 114446788
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-bromo-5-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-2-methylpyridazin-3-one
CID 133303744
4-bromo-2-methyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 113235058
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-2-methyl-5-[(1-methylcyclobutyl)methylamino]pyridazin-3-one
CID 103736991
5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one
CID 114434960

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one (CID 115624040) is 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(NCCN2CCCCCC2)c(Br)c1=O.
What is the InChIKey of 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is AUERFQRKXIRJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-17-13(19)12(14)11(10-16-17)15-6-9-18-7-4-2-3-5-8-18/h10,15H,2-9H2,1H3.
What are the key properties of 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 115624040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).