2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

C25H27N5O6 — CID 4040421

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O6/c1-34-10-9-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-7-5-4-6-8-17)15-21(31)27-18-11-19(35-2)13-20(12-18)36-3/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,27,31)
InChIKeyCXGMIXZMOCAJQJ-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.71
Rot. Bonds10

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 4040421) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID4040421
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O6/c1-34-10-9-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-7-5-4-6-8-17)15-21(31)27-18-11-19(35-2)13-20(12-18)36-3/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,27,31)
InChIKeyCXGMIXZMOCAJQJ-UHFFFAOYSA-N
XLogP1.71
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3619143
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-cyanophenyl)acetamide
CID 4839038
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 26643088
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 3970140
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
CID 55486309
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 4040421) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is CXGMIXZMOCAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-34-10-9-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-7-5-4-6-8-17)15-21(31)27-18-11-19(35-2)13-20(12-18)36-3/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 493.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4040421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).