4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one

C15H19BrN4O — CID 115577028

IUPAC4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one
SMILESCN(CCCNc1cn[nH]c(=O)c1Br)Cc1ccccc1
InChIInChI=1S/C15H19BrN4O/c1-20(11-12-6-3-2-4-7-12)9-5-8-17-13-10-18-19-15(21)14(13)16/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,19,21)
InChIKeyAXNGBPICDCUQKV-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.47
Rot. Bonds7

About 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one

4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one (PubChem CID 115577028) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one
PubChem CID115577028
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one
SMILESCN(CCCNc1cn[nH]c(=O)c1Br)Cc1ccccc1
InChIInChI=1S/C15H19BrN4O/c1-20(11-12-6-3-2-4-7-12)9-5-8-17-13-10-18-19-15(21)14(13)16/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,19,21)
InChIKeyAXNGBPICDCUQKV-UHFFFAOYSA-N
XLogP2.47
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one?
The IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one (CID 115577028) is 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one is CN(CCCNc1cn[nH]c(=O)c1Br)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one?
The InChIKey is AXNGBPICDCUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-20(11-12-6-3-2-4-7-12)9-5-8-17-13-10-18-19-15(21)14(13)16/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,19,21).
What are the key properties of 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one?
4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one has a molecular weight of 351.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]propylamino]-5-bromo-1H-pyridazin-6-one is sourced from PubChem (CID 115577028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).