1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid

C23H23ClN4O8S — CID 86603570

About 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid (PubChem CID 86603570) has the molecular formula C23H23ClN4O8S and a molecular weight of 550.98 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
• PubChem CID: 86603570
• Molecular Formula: C23H23ClN4O8S
• Molecular Weight: 550.98 g/mol
• Exact Mass: 550.09
• IUPAC Name: 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.CS(=O)(=O)O
• InChI: InChI=1S/C22H19ClN4O5.CH4O3S/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;1-5(2,3)4/h4-11H,1-3H3,(H2,25,26,27,28);1H3,(H,2,3,4)
• InChIKey: GUIRSARANAAPNE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 162.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid?

The IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid (CID 86603570) is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid.

What is the SMILES notation for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid?

The canonical SMILES for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.CS(=O)(=O)O.

What is the InChIKey of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid?

The InChIKey is GUIRSARANAAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5.CH4O3S/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;1-5(2,3)4/h4-11H,1-3H3,(H2,25,26,27,28);1H3,(H,2,3,4).

What are the key properties of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid?

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid has a molecular weight of 550.98 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid is sourced from PubChem (CID 86603570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).