methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate

C78H70Cl4F6N20O16S2 — CID 159475678

About methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate (PubChem CID 159475678) has the molecular formula C78H70Cl4F6N20O16S2 and a molecular weight of 1863.48 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate
• PubChem CID: 159475678
• Molecular Formula: C78H70Cl4F6N20O16S2
• Molecular Weight: 1863.48 g/mol
• Exact Mass: 1860.34
• IUPAC Name: methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate
• SMILES: COC(=O)c1cc/c(=N/c2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)n(O)c1.COC(=O)c1cc/c(=N\c2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)n(O)c1.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)nc1
• InChI: InChI=1S/C20H17ClF3N5O4.C20H17ClF3N5O3.C19H18ClN5O5S.C19H18ClN5O4S/c1-32-18(30)13-4-7-17(29(31)10-13)26-16-8-15(25-9-12-2-5-14(21)6-3-12)27-19(28-16)33-11-20(22,23)24;1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;1-30-18(26)13-5-8-17(25(27)11-13)22-16-9-15(23-19(24-16)31(2,28)29)21-10-12-3-6-14(20)7-4-12;1-29-18(26)13-5-8-15(22-11-13)23-17-9-16(24-19(25-17)30(2,27)28)21-10-12-3-6-14(20)7-4-12/h2-8,10,31H,9,11H2,1H3,(H,25,27,28);2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);3-9,11,27H,10H2,1-2H3,(H,21,23,24);3-9,11H,10H2,1-2H3,(H2,21,22,23,24,25)/b26-17+;;22-17-
• InChIKey: GFMCUOFKJHTWSW-ZSOJHTTJSA-N
• XLogP: 13.62
• TPSA: 468.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.48
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate?

The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate (CID 159475678) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate is COC(=O)c1cc/c(=N/c2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)n(O)c1.COC(=O)c1cc/c(=N\c2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)n(O)c1.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)nc1.

What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate?

The InChIKey is GFMCUOFKJHTWSW-ZSOJHTTJSA-N. The full InChI is InChI=1S/C20H17ClF3N5O4.C20H17ClF3N5O3.C19H18ClN5O5S.C19H18ClN5O4S/c1-32-18(30)13-4-7-17(29(31)10-13)26-16-8-15(25-9-12-2-5-14(21)6-3-12)27-19(28-16)33-11-20(22,23)24;1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;1-30-18(26)13-5-8-17(25(27)11-13)22-16-9-15(23-19(24-16)31(2,28)29)21-10-12-3-6-14(20)7-4-12;1-29-18(26)13-5-8-15(22-11-13)23-17-9-16(24-19(25-17)30(2,27)28)21-10-12-3-6-14(20)7-4-12/h2-8,10,31H,9,11H2,1H3,(H,25,27,28);2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);3-9,11,27H,10H2,1-2H3,(H,21,23,24);3-9,11H,10H2,1-2H3,(H2,21,22,23,24,25)/b26-17+;;22-17-;.

What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate?

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate has a molecular weight of 1863.48 g/mol, XLogP of 13.62, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate is sourced from PubChem (CID 159475678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).