4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one

C12H18BrN5O — CID 133399635

IUPAC4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CN3CCN2CC3)c(Br)c1=O
InChIInChI=1S/C12H18BrN5O/c1-16-12(19)11(13)10(7-15-16)14-6-9-8-17-2-4-18(9)5-3-17/h7,9,14H,2-6,8H2,1H3
InChIKeyVGYULEJUKWQAME-UHFFFAOYSA-N
MW328.21 g/mol
LogP-0.05
Rot. Bonds3

About 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one

4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one (PubChem CID 133399635) has the molecular formula C12H18BrN5O and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one
PubChem CID133399635
Molecular FormulaC12H18BrN5O
Molecular Weight328.21 g/mol
Exact Mass327.07
IUPAC Name4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CN3CCN2CC3)c(Br)c1=O
InChIInChI=1S/C12H18BrN5O/c1-16-12(19)11(13)10(7-15-16)14-6-9-8-17-2-4-18(9)5-3-17/h7,9,14H,2-6,8H2,1H3
InChIKeyVGYULEJUKWQAME-UHFFFAOYSA-N
XLogP-0.05
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one with MolForge

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Related Compounds

4-bromo-2-methyl-5-[(2-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107419227
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
CID 114446788
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 114446694
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-2-methyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 113235058
4-bromo-5-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114438212
4-bromo-2-methyl-5-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 115624220
4-bromo-2-methyl-5-[(1-methylcyclobutyl)methylamino]pyridazin-3-one
CID 103736991
4-bromo-2-methyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)pyridazin-3-one
CID 114694720
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one (CID 133399635) is 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one is Cn1ncc(NCC2CN3CCN2CC3)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one?
The InChIKey is VGYULEJUKWQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O/c1-16-12(19)11(13)10(7-15-16)14-6-9-8-17-2-4-18(9)5-3-17/h7,9,14H,2-6,8H2,1H3.
What are the key properties of 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one?
4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one has a molecular weight of 328.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-methylpyridazin-3-one is sourced from PubChem (CID 133399635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).