ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C81H78F12N20O19P+ — CID 158480536

About ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 158480536) has the molecular formula C81H78F12N20O19P+ and a molecular weight of 1894.59 g/mol. Its IUPAC name is ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 158480536
• Molecular Formula: C81H78F12N20O19P+
• Molecular Weight: 1894.59 g/mol
• Exact Mass: 1893.53
• IUPAC Name: ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: C.CCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(O)O)cc3)nc(OCC(F)(F)F)n2)nc1.COC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)[n+](O)c1.COC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.O=C(O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C21H21F3N5O6P.C20H18F3N5O5.C20H18F3N5O4.C19H16F3N5O4.CH4/c1-2-33-19(30)14-5-8-16(26-11-14)27-18-9-17(28-20(29-18)34-12-21(22,23)24)25-10-13-3-6-15(7-4-13)35-36(31)32;1-32-18(30)13-4-7-17(28(31)10-13)25-16-8-15(24-9-12-2-5-14(29)6-3-12)26-19(27-16)33-11-20(21,22)23;1-31-18(30)13-4-7-15(25-10-13)26-17-8-16(24-9-12-2-5-14(29)6-3-12)27-19(28-17)32-11-20(21,22)23;20-19(21,22)10-31-18-26-15(23-8-11-1-4-13(28)5-2-11)7-16(27-18)25-14-6-3-12(9-24-14)17(29)30;/h3-9,11,31-32H,2,10,12H2,1H3,(H2,25,26,27,28,29);2-8,10,31H,9,11H2,1H3,(H2,24,26,27,29);2-8,10,29H,9,11H2,1H3,(H2,24,25,26,27,28);1-7,9,28H,8,10H2,(H,29,30)(H2,23,24,25,26,27);1H4/p+1
• InChIKey: CEEDRZAXVFAUJK-UHFFFAOYSA-O
• XLogP: 14.59
• TPSA: 525.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1894.59
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 158480536) is ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is C.CCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(O)O)cc3)nc(OCC(F)(F)F)n2)nc1.COC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)[n+](O)c1.COC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.O=C(O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.

What is the InChIKey of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The InChIKey is CEEDRZAXVFAUJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21F3N5O6P.C20H18F3N5O5.C20H18F3N5O4.C19H16F3N5O4.CH4/c1-2-33-19(30)14-5-8-16(26-11-14)27-18-9-17(28-20(29-18)34-12-21(22,23)24)25-10-13-3-6-15(7-4-13)35-36(31)32;1-32-18(30)13-4-7-17(28(31)10-13)25-16-8-15(24-9-12-2-5-14(29)6-3-12)26-19(27-16)33-11-20(21,22)23;1-31-18(30)13-4-7-15(25-10-13)26-17-8-16(24-9-12-2-5-14(29)6-3-12)27-19(28-17)32-11-20(21,22)23;20-19(21,22)10-31-18-26-15(23-8-11-1-4-13(28)5-2-11)7-16(27-18)25-14-6-3-12(9-24-14)17(29)30;/h3-9,11,31-32H,2,10,12H2,1H3,(H2,25,26,27,28,29);2-8,10,31H,9,11H2,1H3,(H2,24,26,27,29);2-8,10,29H,9,11H2,1H3,(H2,24,25,26,27,28);1-7,9,28H,8,10H2,(H,29,30)(H2,23,24,25,26,27);1H4/p+1.

What are the key properties of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?

ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 1894.59 g/mol, XLogP of 14.59, 35 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methane;methyl 1-hydroxy-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridin-1-ium-3-carboxylate;methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 158480536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).