2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide

C24H32N6O5 — CID 24595892

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide (PubChem CID 24595892) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
• PubChem CID: 24595892
• Molecular Formula: C24H32N6O5
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.24
• IUPAC Name: 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
• SMILES: COCCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C24H32N6O5/c1-24(2,3)26-18(31)14-27(4)19(32)15-30-22(33)20-21(25-16-28(20)11-12-35-5)29(23(30)34)13-17-9-7-6-8-10-17/h6-10,16H,11-15H2,1-5H3,(H,26,31)
• InChIKey: LGLQVRLGVIPSFZ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide?

The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide (CID 24595892) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide.

What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide?

The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide is COCCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1.

What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide?

The InChIKey is LGLQVRLGVIPSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-24(2,3)26-18(31)14-27(4)19(32)15-30-22(33)20-21(25-16-28(20)11-12-35-5)29(23(30)34)13-17-9-7-6-8-10-17/h6-10,16H,11-15H2,1-5H3,(H,26,31).

What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide?

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 484.56 g/mol, XLogP of 0.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 24595892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).