2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid

C25H24F3N3O6 — CID 135380175

About 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid

2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135380175) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
• PubChem CID: 135380175
• Molecular Formula: C25H24F3N3O6
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
• SMILES: CCOc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2
• InChI: InChI=1S/C25H24F3N3O6/c1-2-34-19-13-22-21(35-7-8-36-22)10-17(19)5-6-29-23-12-18(30-14-31-23)15-3-4-16(11-24(32)33)20(9-15)37-25(26,27)28/h3-4,9-10,12-14H,2,5-8,11H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: UZDGIEGKBPCJNN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?

The IUPAC name of 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (CID 135380175) is 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?

The canonical SMILES for 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is CCOc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2.

What is the InChIKey of 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?

The InChIKey is UZDGIEGKBPCJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-2-34-19-13-22-21(35-7-8-36-22)10-17(19)5-6-29-23-12-18(30-14-31-23)15-3-4-16(11-24(32)33)20(9-15)37-25(26,27)28/h3-4,9-10,12-14H,2,5-8,11H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?

2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 519.48 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135380175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).