3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one

C18H19ClN3O2+ — CID 825221

IUPAC3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESCC(C)C[n+]1c(O)c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O2/c1-12(2)11-21-16-9-8-15(19)20-22(16)18(24)14(17(21)23)10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/p+1
InChIKeyDKFVMXCRNZWNAR-UHFFFAOYSA-O
MW344.82 g/mol
LogP2.59
Rot. Bonds4

About 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one

3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one (PubChem CID 825221) has the molecular formula C18H19ClN3O2+ and a molecular weight of 344.82 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
PubChem CID825221
Molecular FormulaC18H19ClN3O2+
Molecular Weight344.82 g/mol
Exact Mass344.12
IUPAC Name3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESCC(C)C[n+]1c(O)c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O2/c1-12(2)11-21-16-9-8-15(19)20-22(16)18(24)14(17(21)23)10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/p+1
InChIKeyDKFVMXCRNZWNAR-UHFFFAOYSA-O
XLogP2.59
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 5045906
3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one
CID 110273693
7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one
CID 110273215
3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 110273567
4-benzyl-3,5-bis(2-methylpropyl)phenol
CID 21430786
6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
CID 10936489
3-benzyl-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 13243149
3-benzyl-1,4-dihydroxy-6-phenyl-1,8-naphthyridin-2-one
CID 54735024
3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 134090070
4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
CID 15959100
1,5-dibenzyl-6-hydroxy-3-phenylpyrimidine-2,4-dione
CID 90362075
6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594560

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one (CID 825221) is 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one is CC(C)C[n+]1c(O)c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21.
What is the InChIKey of 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one?
The InChIKey is DKFVMXCRNZWNAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O2/c1-12(2)11-21-16-9-8-15(19)20-22(16)18(24)14(17(21)23)10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/p+1.
What are the key properties of 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one?
3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one has a molecular weight of 344.82 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one is sourced from PubChem (CID 825221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).