7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate

C21H17N3O2 — CID 825117

IUPAC7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc(-[n+]2c([O-])c(-c3ccccc3)c(=O)n3nc(C)ccc32)cc1
InChIInChI=1S/C21H17N3O2/c1-14-8-11-17(12-9-14)23-18-13-10-15(2)22-24(18)21(26)19(20(23)25)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyLLACEKOUFMYVFD-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.33
Rot. Bonds2

About 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate

7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 825117) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID825117
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc(-[n+]2c([O-])c(-c3ccccc3)c(=O)n3nc(C)ccc32)cc1
InChIInChI=1S/C21H17N3O2/c1-14-8-11-17(12-9-14)23-18-13-10-15(2)22-24(18)21(26)19(20(23)25)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyLLACEKOUFMYVFD-UHFFFAOYSA-N
XLogP2.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 825117) is 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate is Cc1ccc(-[n+]2c([O-])c(-c3ccccc3)c(=O)n3nc(C)ccc32)cc1.
What is the InChIKey of 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is LLACEKOUFMYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-8-11-17(12-9-14)23-18-13-10-15(2)22-24(18)21(26)19(20(23)25)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 343.39 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 825117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).