5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one

C20H12Cl2FN3O2 — CID 146649751

IUPAC5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one
SMILESCc1ccc(Oc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1F
InChIInChI=1S/C20H12Cl2FN3O2/c1-11-5-6-12(9-15(11)23)28-17-8-7-16-19(20(27)24-10-26(16)25-17)18-13(21)3-2-4-14(18)22/h2-10H,1H3
InChIKeyZYYGOBPLBHWMNN-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.30
Rot. Bonds3

About 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one

5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one (PubChem CID 146649751) has the molecular formula C20H12Cl2FN3O2 and a molecular weight of 416.24 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one
PubChem CID146649751
Molecular FormulaC20H12Cl2FN3O2
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC Name5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one
SMILESCc1ccc(Oc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1F
InChIInChI=1S/C20H12Cl2FN3O2/c1-11-5-6-12(9-15(11)23)28-17-8-7-16-19(20(27)24-10-26(16)25-17)18-13(21)3-2-4-14(18)22/h2-10H,1H3
InChIKeyZYYGOBPLBHWMNN-UHFFFAOYSA-N
XLogP5.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]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 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one?
The IUPAC name of 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one (CID 146649751) is 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one?
The canonical SMILES for 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one is Cc1ccc(Oc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1F.
What is the InChIKey of 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one?
The InChIKey is ZYYGOBPLBHWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O2/c1-11-5-6-12(9-15(11)23)28-17-8-7-16-19(20(27)24-10-26(16)25-17)18-13(21)3-2-4-14(18)22/h2-10H,1H3.
What are the key properties of 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one?
5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one has a molecular weight of 416.24 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-2-(3-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one is sourced from PubChem (CID 146649751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).