5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one

C15H25BrN4O — CID 114446840

IUPAC5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC(CN)C2CCCCC2)c(Br)c1=O
InChIInChI=1S/C15H25BrN4O/c1-10(2)20-15(21)14(16)13(9-18-20)19-12(8-17)11-6-4-3-5-7-11/h9-12,19H,3-8,17H2,1-2H3
InChIKeyOWCNFBGCFMWUCK-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.91
Rot. Bonds5

About 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one

5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one (PubChem CID 114446840) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
PubChem CID114446840
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC Name5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC(CN)C2CCCCC2)c(Br)c1=O
InChIInChI=1S/C15H25BrN4O/c1-10(2)20-15(21)14(16)13(9-18-20)19-12(8-17)11-6-4-3-5-7-11/h9-12,19H,3-8,17H2,1-2H3
InChIKeyOWCNFBGCFMWUCK-UHFFFAOYSA-N
XLogP2.91
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-amino-1-cyclopropylethyl)amino]-4-bromo-2-ethylpyridazin-3-one
CID 114445638
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366
5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446573
5-[(2-amino-1-cyclopentylethyl)amino]-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 106738332
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439093
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[(2-hydroxycyclopentyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439642
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one (CID 114446840) is 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC(CN)C2CCCCC2)c(Br)c1=O.
What is the InChIKey of 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one?
The InChIKey is OWCNFBGCFMWUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-10(2)20-15(21)14(16)13(9-18-20)19-12(8-17)11-6-4-3-5-7-11/h9-12,19H,3-8,17H2,1-2H3.
What are the key properties of 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one?
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one has a molecular weight of 357.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).