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

C22H18BrN5O — CID 90903250

IUPAC2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one
SMILESCNc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1
InChIInChI=1S/C22H18BrN5O/c1-24-19-7-3-5-16(11-19)20-8-9-21(29)28(27-20)14-15-4-2-6-17(10-15)22-25-12-18(23)13-26-22/h2-13,24H,14H2,1H3
InChIKeyBFTCQBJYNAZYFJ-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.22
Rot. Bonds5

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

2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one (PubChem CID 90903250) has the molecular formula C22H18BrN5O and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one
PubChem CID90903250
Molecular FormulaC22H18BrN5O
Molecular Weight448.32 g/mol
Exact Mass447.07
IUPAC Name2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one
SMILESCNc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1
InChIInChI=1S/C22H18BrN5O/c1-24-19-7-3-5-16(11-19)20-8-9-21(29)28(27-20)14-15-4-2-6-17(10-15)22-25-12-18(23)13-26-22/h2-13,24H,14H2,1H3
InChIKeyBFTCQBJYNAZYFJ-UHFFFAOYSA-N
XLogP4.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]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 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one?
The IUPAC name of 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one (CID 90903250) is 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one is CNc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(Br)cn4)c3)n2)c1.
What is the InChIKey of 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one?
The InChIKey is BFTCQBJYNAZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O/c1-24-19-7-3-5-16(11-19)20-8-9-21(29)28(27-20)14-15-4-2-6-17(10-15)22-25-12-18(23)13-26-22/h2-13,24H,14H2,1H3.
What are the key properties of 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one?
2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one has a molecular weight of 448.32 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-[3-(methylamino)phenyl]pyridazin-3-one is sourced from PubChem (CID 90903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).