4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid

C36H29Cl4N7O12 — CID 137481736

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid (PubChem CID 137481736) has the molecular formula C36H29Cl4N7O12 and a molecular weight of 893.48 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid
• PubChem CID: 137481736
• Molecular Formula: C36H29Cl4N7O12
• Molecular Weight: 893.48 g/mol
• Exact Mass: 891.06
• IUPAC Name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid
• SMILES: COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C19H18N4O8.C11H8ClNO2.C6H3Cl3N2O2/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h5-9H,1-4H3,(H,24,25);2-5H,1H3,(H,14,15);(H2,10,11)(H,12,13)
• InChIKey: LNKQGDCJWKKBEW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 270.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.48
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid?

The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid (CID 137481736) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid.

What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid?

The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.

What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid?

The InChIKey is LNKQGDCJWKKBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8.C11H8ClNO2.C6H3Cl3N2O2/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h5-9H,1-4H3,(H,24,25);2-5H,1H3,(H,14,15);(H2,10,11)(H,12,13).

What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid?

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid has a molecular weight of 893.48 g/mol, XLogP of 7.80, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid;7-chloro-3-methylquinoline-8-carboxylic acid is sourced from PubChem (CID 137481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).