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

C24H23N3O5 — CID 135381353

IUPAC2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H23N3O5/c1-3-31-22-11-15(4-5-18(22)24(28)29)19-12-23(27-14-26-19)25-8-6-16-10-17-7-9-32-21(17)13-20(16)30-2/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNIPRXIDXHSFUAA-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.65
Rot. Bonds9

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

2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381353) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381353
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H23N3O5/c1-3-31-22-11-15(4-5-18(22)24(28)29)19-12-23(27-14-26-19)25-8-6-16-10-17-7-9-32-21(17)13-20(16)30-2/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNIPRXIDXHSFUAA-UHFFFAOYSA-N
XLogP4.65
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.65
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-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381353) is 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3OC)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is NIPRXIDXHSFUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-3-31-22-11-15(4-5-18(22)24(28)29)19-12-23(27-14-26-19)25-8-6-16-10-17-7-9-32-21(17)13-20(16)30-2/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.65, 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-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).