[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate

C25H27N3O7 — CID 55373950

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O
InChIInChI=1S/C25H27N3O7/c1-3-27-24(31)22(23(26)28(25(27)32)14-17-10-6-5-7-11-17)18(29)15-35-21(30)16-34-20-13-9-8-12-19(20)33-4-2/h5-13H,3-4,14-16,26H2,1-2H3
InChIKeyJJTSNBHGVFLAJR-UHFFFAOYSA-N
MW481.51 g/mol
LogP1.86
Rot. Bonds11

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate (PubChem CID 55373950) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
PubChem CID55373950
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O
InChIInChI=1S/C25H27N3O7/c1-3-27-24(31)22(23(26)28(25(27)32)14-17-10-6-5-7-11-17)18(29)15-35-21(30)16-34-20-13-9-8-12-19(20)33-4-2/h5-13H,3-4,14-16,26H2,1-2H3
InChIKeyJJTSNBHGVFLAJR-UHFFFAOYSA-N
XLogP1.86
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate (CID 55373950) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate is CCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
The InChIKey is JJTSNBHGVFLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-3-27-24(31)22(23(26)28(25(27)32)14-17-10-6-5-7-11-17)18(29)15-35-21(30)16-34-20-13-9-8-12-19(20)33-4-2/h5-13H,3-4,14-16,26H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate has a molecular weight of 481.51 g/mol, XLogP of 1.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate is sourced from PubChem (CID 55373950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).