4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one

C15H26BrN3O — CID 114440344

IUPAC4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
SMILESCCCCCC(C)(C)CNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C15H26BrN3O/c1-5-7-8-9-15(3,4)11-17-12-10-18-19(6-2)14(20)13(12)16/h10,17H,5-9,11H2,1-4H3
InChIKeyXLTFKJJUAGXDNX-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.04
Rot. Bonds8

About 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one

4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one (PubChem CID 114440344) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
PubChem CID114440344
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
SMILESCCCCCC(C)(C)CNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C15H26BrN3O/c1-5-7-8-9-15(3,4)11-17-12-10-18-19(6-2)14(20)13(12)16/h10,17H,5-9,11H2,1-4H3
InChIKeyXLTFKJJUAGXDNX-UHFFFAOYSA-N
XLogP4.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
CID 114439802
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
CID 114248240
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-bromo-2-ethyl-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442599
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one (CID 114440344) is 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one is CCCCCC(C)(C)CNc1cnn(CC)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one?
The InChIKey is XLTFKJJUAGXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-5-7-8-9-15(3,4)11-17-12-10-18-19(6-2)14(20)13(12)16/h10,17H,5-9,11H2,1-4H3.
What are the key properties of 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one?
4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one has a molecular weight of 344.30 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one is sourced from PubChem (CID 114440344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).