3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

C20H13Cl2N3O2 — CID 5045906

IUPAC3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESO=c1c(Cc2ccccc2)c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(Cl)nn12
InChIInChI=1S/C20H13Cl2N3O2/c21-14-6-8-15(9-7-14)24-18-11-10-17(22)23-25(18)20(27)16(19(24)26)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyNPHWSYSBGVFAIS-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.94
Rot. Bonds3

About 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 5045906) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID5045906
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESO=c1c(Cc2ccccc2)c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(Cl)nn12
InChIInChI=1S/C20H13Cl2N3O2/c21-14-6-8-15(9-7-14)24-18-11-10-17(22)23-25(18)20(27)16(19(24)26)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyNPHWSYSBGVFAIS-UHFFFAOYSA-N
XLogP2.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate 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 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 5045906) is 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is O=c1c(Cc2ccccc2)c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(Cl)nn12.
What is the InChIKey of 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is NPHWSYSBGVFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-14-6-8-15(9-7-14)24-18-11-10-17(22)23-25(18)20(27)16(19(24)26)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 398.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 5045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).