3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

C15H21N3O2 — CID 134090070

IUPAC3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCCCCc1c([O-])[n+](CC(C)C)c2cccnn2c1=O
InChIInChI=1S/C15H21N3O2/c1-4-5-7-12-14(19)17(10-11(2)3)13-8-6-9-16-18(13)15(12)20/h6,8-9,11H,4-5,7,10H2,1-3H3
InChIKeyQPJFURJTUKLVJI-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.05
Rot. Bonds5

About 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 134090070) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID134090070
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCCCCc1c([O-])[n+](CC(C)C)c2cccnn2c1=O
InChIInChI=1S/C15H21N3O2/c1-4-5-7-12-14(19)17(10-11(2)3)13-8-6-9-16-18(13)15(12)20/h6,8-9,11H,4-5,7,10H2,1-3H3
InChIKeyQPJFURJTUKLVJI-UHFFFAOYSA-N
XLogP1.05
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.05
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-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 2785664
1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 155528283
3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
CID 825221
3-butyl-1-hexyl-4-hydroxy-1,8-naphthyridin-2-one
CID 54734724
2-butyl-1-methylpyrrolo[2,3-b]pyridine
CID 142666149
5-butylpyrazolo[1,5-a]pyrazin-4-one
CID 154883945
3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 155514001
3-butyl-4-(2-methylphenyl)-2-oxopyridine-1-carboxylic acid
CID 90424801
5-butyl-2-(2-hydroxyphenyl)-6-methyl-3-(4-propan-2-ylphenyl)pyrimidin-4-one
CID 135508074
1-(5,8-dibutyl-6,7-diphenylnaphthalen-1-yl)pyrazole
CID 66524633
5-(3-butyl-4-hydroxy-2-oxo-1,8-naphthyridin-1-yl)-2-hydroxybenzoic acid
CID 54728926
9,10-dibutylanthracene
CID 605822

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 134090070) is 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is CCCCc1c([O-])[n+](CC(C)C)c2cccnn2c1=O.
What is the InChIKey of 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is QPJFURJTUKLVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-5-7-12-14(19)17(10-11(2)3)13-8-6-9-16-18(13)15(12)20/h6,8-9,11H,4-5,7,10H2,1-3H3.
What are the key properties of 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 275.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 134090070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).