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

C21H16ClN3O2 — CID 110273567

IUPAC3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2/c1-14-7-12-19-24(17-10-8-16(22)9-11-17)20(26)18(21(27)25(19)23-14)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyQURLFLFRPGFARH-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.60
Rot. Bonds3

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

3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 110273567) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID110273567
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2/c1-14-7-12-19-24(17-10-8-16(22)9-11-17)20(26)18(21(27)25(19)23-14)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyQURLFLFRPGFARH-UHFFFAOYSA-N
XLogP2.60
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.60
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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Related Compounds

3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 5045906
7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 825117
3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one
CID 110273693
3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
CID 825221
1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
CID 160895191
7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one
CID 110273215
1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
CID 1201999
5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
CID 2783615
3-[(4-chlorophenyl)methyl]-1-hydroxy-2-methylquinolin-4-one
CID 171484515
4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995
1-amino-5-benzyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 71668583
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 110273567) is 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is Cc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccc(Cl)cc1.
What is the InChIKey of 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is QURLFLFRPGFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-14-7-12-19-24(17-10-8-16(22)9-11-17)20(26)18(21(27)25(19)23-14)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 377.83 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 110273567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).