3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid

C48H44F6N10O5+2 — CID 159354216

About 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid

3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid (PubChem CID 159354216) has the molecular formula C48H44F6N10O5+2 and a molecular weight of 954.93 g/mol. Its IUPAC name is 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid
• PubChem CID: 159354216
• Molecular Formula: C48H44F6N10O5+2
• Molecular Weight: 954.93 g/mol
• Exact Mass: 954.34
• IUPAC Name: 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid
• SMILES: CCc1ncc2cc(-c3cc(N)ccc3C)c(C)nc2n1.CCc1ncc2cc(-c3cc(NC(=O)c4cc[n+](O)c(C(F)(F)F)c4)ccc3C)c(C)nc2n1.O=C(O)c1cc[n+](O)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F3N5O2.C17H18N4.C7H4F3NO3/c1-4-21-28-12-16-9-19(14(3)29-22(16)31-21)18-11-17(6-5-13(18)2)30-23(33)15-7-8-32(34)20(10-15)24(25,26)27;1-4-16-19-9-12-7-15(11(3)20-17(12)21-16)14-8-13(18)6-5-10(14)2;8-7(9,10)5-3-4(6(12)13)1-2-11(5)14/h5-12H,4H2,1-3H3,(H-,30,33,34);5-9H,4,18H2,1-3H3;1-3H,(H-,12,13,14)/p+2
• InChIKey: RITOEVSMLXRVIA-UHFFFAOYSA-P
• XLogP: 9.05
• TPSA: 217.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.93
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid?

The IUPAC name of 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid (CID 159354216) is 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid.

What is the SMILES notation for 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid?

The canonical SMILES for 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid is CCc1ncc2cc(-c3cc(N)ccc3C)c(C)nc2n1.CCc1ncc2cc(-c3cc(NC(=O)c4cc[n+](O)c(C(F)(F)F)c4)ccc3C)c(C)nc2n1.O=C(O)c1cc[n+](O)c(C(F)(F)F)c1.

What is the InChIKey of 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid?

The InChIKey is RITOEVSMLXRVIA-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H20F3N5O2.C17H18N4.C7H4F3NO3/c1-4-21-28-12-16-9-19(14(3)29-22(16)31-21)18-11-17(6-5-13(18)2)30-23(33)15-7-8-32(34)20(10-15)24(25,26)27;1-4-16-19-9-12-7-15(11(3)20-17(12)21-16)14-8-13(18)6-5-10(14)2;8-7(9,10)5-3-4(6(12)13)1-2-11(5)14/h5-12H,4H2,1-3H3,(H-,30,33,34);5-9H,4,18H2,1-3H3;1-3H,(H-,12,13,14)/p+2.

What are the key properties of 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid?

3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid has a molecular weight of 954.93 g/mol, XLogP of 9.05, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 159354216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).