2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide

C24H24ClN5O4 — CID 26643088

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-16-12-18(25)8-9-19(16)27-20(31)14-30-23(32)21-22(26-15-28(21)10-11-34-2)29(24(30)33)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,31)
InChIKeyJTHOPUVNFDAXPX-UHFFFAOYSA-N
MW481.94 g/mol
LogP2.65
Rot. Bonds8

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide (PubChem CID 26643088) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
PubChem CID26643088
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-16-12-18(25)8-9-19(16)27-20(31)14-30-23(32)21-22(26-15-28(21)10-11-34-2)29(24(30)33)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,31)
InChIKeyJTHOPUVNFDAXPX-UHFFFAOYSA-N
XLogP2.65
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
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]-N-(2-fluorophenyl)acetamide
CID 3933075
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-(3,5-dimethoxyphenyl)acetamide
CID 4040421
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759
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-(2-methylphenyl)ethyl]acetamide
CID 24512792
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-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide (CID 26643088) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide is COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The InChIKey is JTHOPUVNFDAXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-16-12-18(25)8-9-19(16)27-20(31)14-30-23(32)21-22(26-15-28(21)10-11-34-2)29(24(30)33)13-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,27,31).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide has a molecular weight of 481.94 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 26643088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).