5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one

C13H23BrN4O — CID 114445725

IUPAC5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
SMILESCCCCn1ncc(NC(CN)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H23BrN4O/c1-4-5-6-18-13(19)12(14)11(8-16-18)17-10(7-15)9(2)3/h8-10,17H,4-7,15H2,1-3H3
InChIKeyAKCWTMBFYUXJNB-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.20
Rot. Bonds7

About 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one

5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one (PubChem CID 114445725) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
PubChem CID114445725
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
SMILESCCCCn1ncc(NC(CN)C(C)C)c(Br)c1=O
InChIInChI=1S/C13H23BrN4O/c1-4-5-6-18-13(19)12(14)11(8-16-18)17-10(7-15)9(2)3/h8-10,17H,4-7,15H2,1-3H3
InChIKeyAKCWTMBFYUXJNB-UHFFFAOYSA-N
XLogP2.20
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-butyl-5-(1-cyclopropylethylamino)pyridazin-3-one
CID 114433336
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
CID 106282933
4-bromo-2-butyl-5-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438353
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
5-(1-aminohexan-2-ylamino)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446563
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one?
The IUPAC name of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one (CID 114445725) is 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one.
What is the SMILES notation for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one?
The canonical SMILES for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one is CCCCn1ncc(NC(CN)C(C)C)c(Br)c1=O.
What is the InChIKey of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one?
The InChIKey is AKCWTMBFYUXJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-5-6-18-13(19)12(14)11(8-16-18)17-10(7-15)9(2)3/h8-10,17H,4-7,15H2,1-3H3.
What are the key properties of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one?
5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one has a molecular weight of 331.26 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one is sourced from PubChem (CID 114445725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).