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

C22H25N3O7 — CID 55305081

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55305081) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 55305081
• Molecular Formula: C22H25N3O7
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.17
• IUPAC Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• SMILES: COc1ccc2oc(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)c(C)c2c1
• InChI: InChI=1S/C22H25N3O7/c1-11(2)9-25-19(23)17(20(27)24(4)22(25)29)15(26)10-31-21(28)18-12(3)14-8-13(30-5)6-7-16(14)32-18/h6-8,11H,9-10,23H2,1-5H3
• InChIKey: VLWUOMLIOGLWSQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 55305081) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)c(C)c2c1.

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

The InChIKey is VLWUOMLIOGLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-11(2)9-25-19(23)17(20(27)24(4)22(25)29)15(26)10-31-21(28)18-12(3)14-8-13(30-5)6-7-16(14)32-18/h6-8,11H,9-10,23H2,1-5H3.

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55305081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).