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

C18H17N3O7 — CID 7704618

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

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7704618) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 7704618
• Molecular Formula: C18H17N3O7
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.11
• IUPAC Name: [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• SMILES: COc1ccc2oc(C(=O)OCC(=O)c3c(N)n(C)c(=O)[nH]c3=O)c(C)c2c1
• InChI: InChI=1S/C18H17N3O7/c1-8-10-6-9(26-3)4-5-12(10)28-14(8)17(24)27-7-11(22)13-15(19)21(2)18(25)20-16(13)23/h4-6H,7,19H2,1-3H3,(H,20,23,25)
• InChIKey: SMRQBWIONDGTQF-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 146.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7704618) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

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

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

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

The InChIKey is SMRQBWIONDGTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-8-10-6-9(26-3)4-5-12(10)28-14(8)17(24)27-7-11(22)13-15(19)21(2)18(25)20-16(13)23/h4-6H,7,19H2,1-3H3,(H,20,23,25).

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

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).