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

C25H25N3O5 — CID 152695258

IUPAC2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1CC(=O)O
InChIInChI=1S/C25H25N3O5/c1-3-32-22-11-16(4-5-17(22)12-25(29)30)20-13-24(28-15-27-20)26-8-6-18-10-19-7-9-33-23(19)14-21(18)31-2/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyZQKFQOGMUHUXAK-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.58
Rot. Bonds10

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

2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 152695258) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID152695258
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1CC(=O)O
InChIInChI=1S/C25H25N3O5/c1-3-32-22-11-16(4-5-17(22)12-25(29)30)20-13-24(28-15-27-20)26-8-6-18-10-19-7-9-33-23(19)14-21(18)31-2/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyZQKFQOGMUHUXAK-UHFFFAOYSA-N
XLogP4.58
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.58
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-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 152695258) is 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is ZQKFQOGMUHUXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-32-22-11-16(4-5-17(22)12-25(29)30)20-13-24(28-15-27-20)26-8-6-18-10-19-7-9-33-23(19)14-21(18)31-2/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3,(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]phenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.58, 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-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 152695258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).