3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

C15H20ClN3O2 — CID 2785664

IUPAC3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCCCCc1c([O-])[n+](CC(C)C)c2ccc(Cl)nn2c1=O
InChIInChI=1S/C15H20ClN3O2/c1-4-5-6-11-14(20)18(9-10(2)3)13-8-7-12(16)17-19(13)15(11)21/h7-8,10H,4-6,9H2,1-3H3
InChIKeyOUSQXQFGWGRTPZ-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.71
Rot. Bonds5

About 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 2785664) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID2785664
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCCCCc1c([O-])[n+](CC(C)C)c2ccc(Cl)nn2c1=O
InChIInChI=1S/C15H20ClN3O2/c1-4-5-6-11-14(20)18(9-10(2)3)13-8-7-12(16)17-19(13)15(11)21/h7-8,10H,4-6,9H2,1-3H3
InChIKeyOUSQXQFGWGRTPZ-UHFFFAOYSA-N
XLogP1.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.71
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-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 2785664) is 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is CCCCc1c([O-])[n+](CC(C)C)c2ccc(Cl)nn2c1=O.
What is the InChIKey of 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is OUSQXQFGWGRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-4-5-6-11-14(20)18(9-10(2)3)13-8-7-12(16)17-19(13)15(11)21/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 309.80 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-chloro-1-(2-methylpropyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 2785664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).