5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one

C12H21BrN4O — CID 114446862

IUPAC5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCC(C)CC(C)(CN)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H21BrN4O/c1-8(2)5-12(3,7-14)16-9-6-15-17(4)11(18)10(9)13/h6,8,16H,5,7,14H2,1-4H3
InChIKeySGJGZLNKFFQMKG-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.72
Rot. Bonds5

About 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one

5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 114446862) has the molecular formula C12H21BrN4O and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one
PubChem CID114446862
Molecular FormulaC12H21BrN4O
Molecular Weight317.23 g/mol
Exact Mass316.09
IUPAC Name5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCC(C)CC(C)(CN)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H21BrN4O/c1-8(2)5-12(3,7-14)16-9-6-15-17(4)11(18)10(9)13/h6,8,16H,5,7,14H2,1-4H3
InChIKeySGJGZLNKFFQMKG-UHFFFAOYSA-N
XLogP1.72
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446860
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
4-bromo-2-methyl-5-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446718
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-chloro-2-methylpyridazin-3-one
CID 114446864
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 114446694
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
CID 115624202

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one (CID 114446862) is 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one is CC(C)CC(C)(CN)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is SGJGZLNKFFQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O/c1-8(2)5-12(3,7-14)16-9-6-15-17(4)11(18)10(9)13/h6,8,16H,5,7,14H2,1-4H3.
What are the key properties of 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one?
5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 317.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2,4-dimethylpentan-2-yl)amino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 114446862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).