ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C21H21F3N5O6P — CID 89458776

About ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)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 (PubChem CID 89458776) has the molecular formula C21H21F3N5O6P and a molecular weight of 527.40 g/mol. Its IUPAC name is ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)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
• PubChem CID: 89458776
• Molecular Formula: C21H21F3N5O6P
• Molecular Weight: 527.40 g/mol
• Exact Mass: 527.12
• IUPAC Name: ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(O)O)cc3)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C21H21F3N5O6P/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/h3-9,11,31-32H,2,10,12H2,1H3,(H2,25,26,27,28,29)
• InChIKey: FQBFEHDLIVKQIQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 147.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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?

The IUPAC name of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 89458776) is ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)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?

The canonical SMILES for ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(O)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?

The InChIKey is FQBFEHDLIVKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N5O6P/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/h3-9,11,31-32H,2,10,12H2,1H3,(H2,25,26,27,28,29).

What are the key properties of ethyl 6-[[6-[(4-dihydroxyphosphanyloxyphenyl)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 has a molecular weight of 527.40 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 89458776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).