2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

C25H25N3O6 — CID 152538367

About 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (PubChem CID 152538367) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
• PubChem CID: 152538367
• Molecular Formula: C25H25N3O6
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1OCC(=O)O
• InChI: InChI=1S/C25H25N3O6/c1-3-32-23-11-16(4-5-20(23)34-14-25(29)30)19-12-24(28-15-27-19)26-8-6-17-10-18-7-9-33-22(18)13-21(17)31-2/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: YKZVZANWVARNFS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 115.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.42
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-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (CID 152538367) is 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The InChIKey is YKZVZANWVARNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-3-32-23-11-16(4-5-20(23)34-14-25(29)30)19-12-24(28-15-27-19)26-8-6-17-10-18-7-9-33-22(18)13-21(17)31-2/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H,29,30)(H,26,27,28).

What are the key properties of 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 4.42, 11 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-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 152538367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).