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

C27H31N5O4 — CID 55592969

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O)c1cc(C)cc(C)c1
InChIInChI=1S/C27H31N5O4/c1-5-30(22-14-19(2)13-20(3)15-22)23(33)17-32-26(34)24-25(28-18-29(24)11-12-36-4)31(27(32)35)16-21-9-7-6-8-10-21/h6-10,13-15,18H,5,11-12,16-17H2,1-4H3
InChIKeyQSKAWAJUKOTBHJ-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.72
Rot. Bonds9

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

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide (PubChem CID 55592969) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
PubChem CID55592969
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O)c1cc(C)cc(C)c1
InChIInChI=1S/C27H31N5O4/c1-5-30(22-14-19(2)13-20(3)15-22)23(33)17-32-26(34)24-25(28-18-29(24)11-12-36-4)31(27(32)35)16-21-9-7-6-8-10-21/h6-10,13-15,18H,5,11-12,16-17H2,1-4H3
InChIKeyQSKAWAJUKOTBHJ-UHFFFAOYSA-N
XLogP2.72
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
CID 3994428
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
CID 24595892
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
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-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
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]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 3451694

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide (CID 55592969) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide is CCN(C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide?
The InChIKey is QSKAWAJUKOTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-30(22-14-19(2)13-20(3)15-22)23(33)17-32-26(34)24-25(28-18-29(24)11-12-36-4)31(27(32)35)16-21-9-7-6-8-10-21/h6-10,13-15,18H,5,11-12,16-17H2,1-4H3.
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide has a molecular weight of 489.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 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-(3,5-dimethylphenyl)-N-ethylacetamide is sourced from PubChem (CID 55592969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).