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

C24H22FN3O5 — CID 135381714

IUPAC2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1OCC(=O)O
InChIInChI=1S/C24H22FN3O5/c1-2-31-22-10-16(3-4-20(22)33-13-24(29)30)19-12-23(28-14-27-19)26-7-5-15-9-17-6-8-32-21(17)11-18(15)25/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyLVIPPUGQNCDWQZ-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.55
Rot. Bonds10

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

2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (PubChem CID 135381714) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
PubChem CID135381714
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1OCC(=O)O
InChIInChI=1S/C24H22FN3O5/c1-2-31-22-10-16(3-4-20(22)33-13-24(29)30)19-12-23(28-14-27-19)26-7-5-15-9-17-6-8-32-21(17)11-18(15)25/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyLVIPPUGQNCDWQZ-UHFFFAOYSA-N
XLogP4.55
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (CID 135381714) is 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The InChIKey is LVIPPUGQNCDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-2-31-22-10-16(3-4-20(22)33-13-24(29)30)19-12-23(28-14-27-19)26-7-5-15-9-17-6-8-32-21(17)11-18(15)25/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 135381714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).