[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C26H25N3O7 — CID 4222781

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4222781) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 4222781
• Molecular Formula: C26H25N3O7
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.17
• IUPAC Name: [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOc1ccc2oc(C(=O)OCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)c(C)c2c1
• InChI: InChI=1S/C26H25N3O7/c1-4-34-17-10-11-20-18(12-17)15(2)22(36-20)25(32)35-14-19(30)21-23(27)29(26(33)28(3)24(21)31)13-16-8-6-5-7-9-16/h5-12H,4,13-14,27H2,1-3H3
• InChIKey: LAYFCEKVBMYBRK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 4222781) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)c(C)c2c1.

What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is LAYFCEKVBMYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-4-34-17-10-11-20-18(12-17)15(2)22(36-20)25(32)35-14-19(30)21-23(27)29(26(33)28(3)24(21)31)13-16-8-6-5-7-9-16/h5-12H,4,13-14,27H2,1-3H3.

What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 2.67, 8 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-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4222781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).