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

C25H27N3O6 — CID 156562572

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

2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 156562572) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
• PubChem CID: 156562572
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1CC(=O)O
• InChI: InChI=1S/C25H27N3O6/c1-3-32-21-10-16(4-5-17(21)12-25(29)30)19-13-24(28-15-27-19)26-7-6-18-11-22-23(14-20(18)31-2)34-9-8-33-22/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: FASRKIZGVMEMBU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 156562572) is 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1CC(=O)O.

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

The InChIKey is FASRKIZGVMEMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-3-32-21-10-16(4-5-17(21)12-25(29)30)19-13-24(28-15-27-19)26-7-6-18-11-22-23(14-20(18)31-2)34-9-8-33-22/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3,(H,29,30)(H,26,27,28).

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

2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 465.51 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 156562572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).