4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one

C16H21BrN4O — CID 133303735

IUPAC4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
SMILESCN(CCCCNc1cnn(C)c(=O)c1Br)c1ccccc1
InChIInChI=1S/C16H21BrN4O/c1-20(13-8-4-3-5-9-13)11-7-6-10-18-14-12-19-21(2)16(22)15(14)17/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3
InChIKeyKLHHOEDGHQZCNV-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.87
Rot. Bonds7

About 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one

4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one (PubChem CID 133303735) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
PubChem CID133303735
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one
SMILESCN(CCCCNc1cnn(C)c(=O)c1Br)c1ccccc1
InChIInChI=1S/C16H21BrN4O/c1-20(13-8-4-3-5-9-13)11-7-6-10-18-14-12-19-21(2)16(22)15(14)17/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3
InChIKeyKLHHOEDGHQZCNV-UHFFFAOYSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one (CID 133303735) is 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one is CN(CCCCNc1cnn(C)c(=O)c1Br)c1ccccc1.
What is the InChIKey of 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one?
The InChIKey is KLHHOEDGHQZCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-20(13-8-4-3-5-9-13)11-7-6-10-18-14-12-19-21(2)16(22)15(14)17/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one?
4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one has a molecular weight of 365.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-(N-methylanilino)butylamino]pyridazin-3-one is sourced from PubChem (CID 133303735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).