[3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate

C22H17F6N5O5 — CID 88536746

About [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate

[3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 88536746) has the molecular formula C22H17F6N5O5 and a molecular weight of 545.40 g/mol. Its IUPAC name is [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
• PubChem CID: 88536746
• Molecular Formula: C22H17F6N5O5
• Molecular Weight: 545.40 g/mol
• Exact Mass: 545.11
• IUPAC Name: [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
• SMILES: CNc1cc(Oc2ccc(N(OC(=O)C(F)(F)F)C(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)ncn1
• InChI: InChI=1S/C22H17F6N5O5/c1-29-17-10-18(31-11-30-17)37-15-7-6-14(9-16(15)36-2)33(38-19(34)22(26,27)28)20(35)32-13-5-3-4-12(8-13)21(23,24)25/h3-11H,1-2H3,(H,32,35)(H,29,30,31)
• InChIKey: GSEHJIDIPDWCQM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate (CID 88536746) is [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate is CNc1cc(Oc2ccc(N(OC(=O)C(F)(F)F)C(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)ncn1.

What is the InChIKey of [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The InChIKey is GSEHJIDIPDWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O5/c1-29-17-10-18(31-11-30-17)37-15-7-6-14(9-16(15)36-2)33(38-19(34)22(26,27)28)20(35)32-13-5-3-4-12(8-13)21(23,24)25/h3-11H,1-2H3,(H,32,35)(H,29,30,31).

What are the key properties of [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

[3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 545.40 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88536746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).