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

C24H32N6O5 — CID 24595892

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1
InChIInChI=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)
InChIKeyLGLQVRLGVIPSFZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP0.43
Rot. Bonds9

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 Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
PubChem CID24595892
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1
InChIInChI=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)
InChIKeyLGLQVRLGVIPSFZ-UHFFFAOYSA-N
XLogP0.43
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).