4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one

C13H20BrN3O — CID 133302978

IUPAC4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one
SMILESCC1CCC(N(C)c2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-9-4-6-10(7-5-9)16(2)11-8-15-17(3)13(18)12(11)14/h8-10H,4-7H2,1-3H3
InChIKeyQLLYKQSKINFCBB-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.56
Rot. Bonds2

About 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one

4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one (PubChem CID 133302978) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one
PubChem CID133302978
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one
SMILESCC1CCC(N(C)c2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-9-4-6-10(7-5-9)16(2)11-8-15-17(3)13(18)12(11)14/h8-10H,4-7H2,1-3H3
InChIKeyQLLYKQSKINFCBB-UHFFFAOYSA-N
XLogP2.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-aminocyclohexyl)-methylamino]-4-bromo-2-propylpyridazin-3-one
CID 114443755
5-[[2-(aminomethyl)cyclopentyl]-methylamino]-4-bromo-2-methylpyridazin-3-one
CID 114445933
5-[(4-aminocyclohexyl)-methylamino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 114443752
4-bromo-2-(2-hydroxyethyl)-5-[methyl(pyrrolidin-3-yl)amino]pyridazin-3-one
CID 114444964
5-[azepan-4-yl(methyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 107174264
3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid
CID 122059457
4-bromo-5-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302962
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-bromo-5-[[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]amino]-2-methylpyridazin-3-one
CID 97075099
4-bromo-2-methyl-5-[(2-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107419227
4-bromo-5-[2-(4-fluorophenyl)ethyl-methylamino]-2-methylpyridazin-3-one
CID 133303767

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one (CID 133302978) is 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one is CC1CCC(N(C)c2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one?
The InChIKey is QLLYKQSKINFCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-4-6-10(7-5-9)16(2)11-8-15-17(3)13(18)12(11)14/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one?
4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one has a molecular weight of 314.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[methyl-(4-methylcyclohexyl)amino]pyridazin-3-one is sourced from PubChem (CID 133302978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).