3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

C20H21ClN4O3 — CID 121426277

IUPAC3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(Cl)c1C
InChIInChI=1S/C20H21ClN4O3/c1-12-14(4-3-5-16(12)21)10-17-13(2)22-19-15(20(26)27)11-18(23-25(17)19)24-6-8-28-9-7-24/h3-5,11H,6-10H2,1-2H3,(H,26,27)
InChIKeyKNGBPJDVTWBGBV-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.13
Rot. Bonds4

About 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 121426277) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID121426277
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(Cl)c1C
InChIInChI=1S/C20H21ClN4O3/c1-12-14(4-3-5-16(12)21)10-17-13(2)22-19-15(20(26)27)11-18(23-25(17)19)24-6-8-28-9-7-24/h3-5,11H,6-10H2,1-2H3,(H,26,27)
InChIKeyKNGBPJDVTWBGBV-UHFFFAOYSA-N
XLogP3.13
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (CID 121426277) is 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(Cl)c1C.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is KNGBPJDVTWBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-14(4-3-5-16(12)21)10-17-13(2)22-19-15(20(26)27)11-18(23-25(17)19)24-6-8-28-9-7-24/h3-5,11H,6-10H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 400.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 121426277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).