4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one

C15H19BrN4O — CID 114437871

IUPAC4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCc2ncccc2C)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-3-4-8-20-15(21)14(16)13(10-19-20)18-9-12-11(2)6-5-7-17-12/h5-7,10,18H,3-4,8-9H2,1-2H3
InChIKeyOVKTXZDVKJDYLJ-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.12
Rot. Bonds6

About 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one

4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one (PubChem CID 114437871) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
PubChem CID114437871
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCc2ncccc2C)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-3-4-8-20-15(21)14(16)13(10-19-20)18-9-12-11(2)6-5-7-17-12/h5-7,10,18H,3-4,8-9H2,1-2H3
InChIKeyOVKTXZDVKJDYLJ-UHFFFAOYSA-N
XLogP3.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-butyl-5-[(3-methyl-4-pyridinyl)methylamino]pyridazin-3-one
CID 114700839
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
CID 114440933
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]pyridazin-3-one
CID 106373407
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
4-bromo-2-(2-methoxyethyl)-5-[(2-methylphenyl)methylamino]pyridazin-3-one
CID 114433960
4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one (CID 114437871) is 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one is CCCCn1ncc(NCc2ncccc2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one?
The InChIKey is OVKTXZDVKJDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-3-4-8-20-15(21)14(16)13(10-19-20)18-9-12-11(2)6-5-7-17-12/h5-7,10,18H,3-4,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one?
4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one has a molecular weight of 351.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114437871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).