2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide

C24H25N5O4 — CID 112817918

IUPAC2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O4/c1-26(12-13-30)20(31)16-29-23(32)21-22(25-17-27(21)14-18-8-4-2-5-9-18)28(24(29)33)15-19-10-6-3-7-11-19/h2-11,17,30H,12-16H2,1H3
InChIKeyKTRBULQLRWUESK-UHFFFAOYSA-N
MW447.50 g/mol
LogP0.91
Rot. Bonds8

About 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 112817918) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID112817918
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O4/c1-26(12-13-30)20(31)16-29-23(32)21-22(25-17-27(21)14-18-8-4-2-5-9-18)28(24(29)33)15-19-10-6-3-7-11-19/h2-11,17,30H,12-16H2,1H3
InChIKeyKTRBULQLRWUESK-UHFFFAOYSA-N
XLogP0.91
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 166347714
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
CID 24595892
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
CID 55592969

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide (CID 112817918) is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is KTRBULQLRWUESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-26(12-13-30)20(31)16-29-23(32)21-22(25-17-27(21)14-18-8-4-2-5-9-18)28(24(29)33)15-19-10-6-3-7-11-19/h2-11,17,30H,12-16H2,1H3.
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 447.50 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 112817918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).