ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate

C23H21N3O4 — CID 134137944

IUPACethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Nc2ncc(C)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C23H21N3O4/c1-3-28-21(27)14-29-18-10-8-17(9-11-18)25-23-24-13-15(2)22(26-23)20-12-16-6-4-5-7-19(16)30-20/h4-13H,3,14H2,1-2H3,(H,24,25,26)
InChIKeySEUMDMLURRULEZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.88
Rot. Bonds7

About ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate

ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate (PubChem CID 134137944) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate
PubChem CID134137944
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Nc2ncc(C)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C23H21N3O4/c1-3-28-21(27)14-29-18-10-8-17(9-11-18)25-23-24-13-15(2)22(26-23)20-12-16-6-4-5-7-19(16)30-20/h4-13H,3,14H2,1-2H3,(H,24,25,26)
InChIKeySEUMDMLURRULEZ-UHFFFAOYSA-N
XLogP4.88
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate (CID 134137944) is ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(Nc2ncc(C)c(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate?
The InChIKey is SEUMDMLURRULEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-28-21(27)14-29-18-10-8-17(9-11-18)25-23-24-13-15(2)22(26-23)20-12-16-6-4-5-7-19(16)30-20/h4-13H,3,14H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate?
ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate has a molecular weight of 403.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(1-benzofuran-2-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]acetate is sourced from PubChem (CID 134137944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).