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

C25H25N3O6 — CID 152538367

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyYKZVZANWVARNFS-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.42
Rot. Bonds11

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 Name2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
PubChem CID152538367
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyYKZVZANWVARNFS-UHFFFAOYSA-N
XLogP4.42
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).

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