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

C21H17N3O2 — CID 825048

IUPAC3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1
InChIInChI=1S/C21H17N3O2/c1-15-12-13-19-23(17-10-6-3-7-11-17)20(25)18(21(26)24(19)22-15)14-16-8-4-2-5-9-16/h2-13H,14H2,1H3
InChIKeyZKPQESMEXKSPBT-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.94
Rot. Bonds3

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

3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 825048) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID825048
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1
InChIInChI=1S/C21H17N3O2/c1-15-12-13-19-23(17-10-6-3-7-11-17)20(25)18(21(26)24(19)22-15)14-16-8-4-2-5-9-16/h2-13H,14H2,1H3
InChIKeyZKPQESMEXKSPBT-UHFFFAOYSA-N
XLogP1.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.94
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 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 825048) is 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate is Cc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1.
What is the InChIKey of 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is ZKPQESMEXKSPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-15-12-13-19-23(17-10-6-3-7-11-17)20(25)18(21(26)24(19)22-15)14-16-8-4-2-5-9-16/h2-13H,14H2,1H3.
What are the key properties of 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 343.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-4-oxo-1-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 825048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).