methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate

C30H25ClN6O4 — CID 159062911

IUPACmethyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3C)nc12.COC(=O)c1ccnn2cc(-c3ccccc3C)nc12
InChIInChI=1S/C15H12ClN3O2.C15H13N3O2/c1-9-5-3-4-6-10(9)12-8-19-14(17-12)11(15(20)21-2)7-13(16)18-19;1-10-5-3-4-6-11(10)13-9-18-14(17-13)12(7-8-16-18)15(19)20-2/h3-8H,1-2H3;3-9H,1-2H3
InChIKeyJYRSQCNIOHVJQU-UHFFFAOYSA-N
MW569.02 g/mol
LogP5.64
Rot. Bonds4

About methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate

methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate (PubChem CID 159062911) has the molecular formula C30H25ClN6O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
PubChem CID159062911
Molecular FormulaC30H25ClN6O4
Molecular Weight569.02 g/mol
Exact Mass568.16
IUPAC Namemethyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3C)nc12.COC(=O)c1ccnn2cc(-c3ccccc3C)nc12
InChIInChI=1S/C15H12ClN3O2.C15H13N3O2/c1-9-5-3-4-6-10(9)12-8-19-14(17-12)11(15(20)21-2)7-13(16)18-19;1-10-5-3-4-6-11(10)13-9-18-14(17-13)12(7-8-16-18)15(19)20-2/h3-8H,1-2H3;3-9H,1-2H3
InChIKeyJYRSQCNIOHVJQU-UHFFFAOYSA-N
XLogP5.64
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US9604989, Example 31
CID 70817819
US9737542, Example 96
CID 118009070
US10246462, Example 2
CID 134325134
US10246462, Example 1
CID 134324984
ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 71278152
ethyl 2-(8-fluoro-3-methylquinoxalin-2-yl)-6-[(3R)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-8-carboxylate
CID 71278172
Ethyl 2-(8-fluoro-3-methylquinoxalin-2-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-8-carboxylate
CID 71278190
methyl 2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5-(pivaloyloxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 71280132
Ethyl 6-chloro-2-(8-fluoro-3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 89419992
6-Chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid
CID 89515348
Methyl 2-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 89515410
Methyl 6-chloro-2-(2-trifluoromethylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 89515411

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate (CID 159062911) is methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate is COC(=O)c1cc(Cl)nn2cc(-c3ccccc3C)nc12.COC(=O)c1ccnn2cc(-c3ccccc3C)nc12.
What is the InChIKey of methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
The InChIKey is JYRSQCNIOHVJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C15H13N3O2/c1-9-5-3-4-6-10(9)12-8-19-14(17-12)11(15(20)21-2)7-13(16)18-19;1-10-5-3-4-6-11(10)13-9-18-14(17-13)12(7-8-16-18)15(19)20-2/h3-8H,1-2H3;3-9H,1-2H3.
What are the key properties of methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate?
methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate has a molecular weight of 569.02 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate;methyl 2-(2-methylphenyl)imidazo[1,2-b]pyridazine-8-carboxylate is sourced from PubChem (CID 159062911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).