6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one

C21H16BrN5O — CID 89054293

IUPAC6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
SMILESNc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1
InChIInChI=1S/C21H16BrN5O/c22-17-11-24-21(25-12-17)16-5-1-3-14(9-16)13-27-20(28)8-7-19(26-27)15-4-2-6-18(23)10-15/h1-12H,13,23H2
InChIKeyIXBLWHFGZMUYBL-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.76
Rot. Bonds4

About 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one

6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one (PubChem CID 89054293) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
PubChem CID89054293
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC Name6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
SMILESNc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1
InChIInChI=1S/C21H16BrN5O/c22-17-11-24-21(25-12-17)16-5-1-3-14(9-16)13-27-20(28)8-7-19(26-27)15-4-2-6-18(23)10-15/h1-12H,13,23H2
InChIKeyIXBLWHFGZMUYBL-UHFFFAOYSA-N
XLogP3.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-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 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one (CID 89054293) is 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one is Nc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1.
What is the InChIKey of 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
The InChIKey is IXBLWHFGZMUYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O/c22-17-11-24-21(25-12-17)16-5-1-3-14(9-16)13-27-20(28)8-7-19(26-27)15-4-2-6-18(23)10-15/h1-12H,13,23H2.
What are the key properties of 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one?
6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one has a molecular weight of 434.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 89054293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).