bis(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

C60H51Cl3F9N15O10 — CID 161221542

About bis(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

bis(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 161221542) has the molecular formula C60H51Cl3F9N15O10 and a molecular weight of 1419.50 g/mol. Its IUPAC name is bis(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: bis(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: 161221542
• Molecular Formula: C60H51Cl3F9N15O10
• Molecular Weight: 1419.50 g/mol
• Exact Mass: 1417.29
• IUPAC Name: bis(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(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(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C20H17ClF3N5O4.2C20H17ClF3N5O3/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;2*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/h2-8,10,31H,9,11H2,1H3,(H,25,27,28);2*2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29)/b26-17+
• InChIKey: VXFZORKVNFLBEZ-OBXAHQNWSA-N
• XLogP: 12.96
• TPSA: 307.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.50
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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 bis(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 bis(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 161221542) is bis(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 bis(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 bis(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(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(OCC(F)(F)F)n2)nc1.

What is the InChIKey of bis(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 VXFZORKVNFLBEZ-OBXAHQNWSA-N. The full InChI is InChI=1S/C20H17ClF3N5O4.2C20H17ClF3N5O3/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;2*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/h2-8,10,31H,9,11H2,1H3,(H,25,27,28);2*2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29)/b26-17+;;.

What are the key properties of bis(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?

bis(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 1419.50 g/mol, XLogP of 12.96, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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 161221542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).