5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one

C13H23BrN4O — CID 114446573

IUPAC5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCCCCC(CN)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O/c1-4-5-6-10(7-15)17-11-8-16-18(9(2)3)13(19)12(11)14/h8-10,17H,4-7,15H2,1-3H3
InChIKeyBCNDEIXBWVFPBV-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.52
Rot. Bonds7

About 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one

5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one (PubChem CID 114446573) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
PubChem CID114446573
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCCCCC(CN)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O/c1-4-5-6-10(7-15)17-11-8-16-18(9(2)3)13(19)12(11)14/h8-10,17H,4-7,15H2,1-3H3
InChIKeyBCNDEIXBWVFPBV-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-aminohexan-2-ylamino)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446563
4-bromo-5-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114435008
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
5-(1-aminohexan-2-ylamino)-2-butyl-4-chloropyridazin-3-one
CID 114446557
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270
5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
CID 114445725
4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one
CID 114443072
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one (CID 114446573) is 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one is CCCCC(CN)Nc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The InChIKey is BCNDEIXBWVFPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-5-6-10(7-15)17-11-8-16-18(9(2)3)13(19)12(11)14/h8-10,17H,4-7,15H2,1-3H3.
What are the key properties of 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one has a molecular weight of 331.26 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).