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

C25H25N3O5 — CID 135380671

IUPAC2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H25N3O5/c1-4-32-22-11-16(5-6-19(22)25(29)30)20-12-24(28-14-27-20)26-9-7-17-15(2)18-8-10-33-23(18)13-21(17)31-3/h5-6,8,10-14H,4,7,9H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXRHWVEKWSRAYCQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.96
Rot. Bonds9

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

2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380671) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380671
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H25N3O5/c1-4-32-22-11-16(5-6-19(22)25(29)30)20-12-24(28-14-27-20)26-9-7-17-15(2)18-8-10-33-23(18)13-21(17)31-3/h5-6,8,10-14H,4,7,9H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXRHWVEKWSRAYCQ-UHFFFAOYSA-N
XLogP4.96
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380671) is 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is XRHWVEKWSRAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-4-32-22-11-16(5-6-19(22)25(29)30)20-12-24(28-14-27-20)26-9-7-17-15(2)18-8-10-33-23(18)13-21(17)31-3/h5-6,8,10-14H,4,7,9H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).