2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide

C25H26N6O4 — CID 3974350

IUPAC2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26N6O4/c1-17(2)27-24(34)28-20(32)15-31-23(33)21-22(26-16-29(21)13-18-9-5-3-6-10-18)30(25(31)35)14-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3,(H2,27,28,32,34)
InChIKeyLIEPCMOMPPXKFM-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.69
Rot. Bonds7

About 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 3974350) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID3974350
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26N6O4/c1-17(2)27-24(34)28-20(32)15-31-23(33)21-22(26-16-29(21)13-18-9-5-3-6-10-18)30(25(31)35)14-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3,(H2,27,28,32,34)
InChIKeyLIEPCMOMPPXKFM-UHFFFAOYSA-N
XLogP1.69
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 5020978
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide (CID 3974350) is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is LIEPCMOMPPXKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-17(2)27-24(34)28-20(32)15-31-23(33)21-22(26-16-29(21)13-18-9-5-3-6-10-18)30(25(31)35)14-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3,(H2,27,28,32,34).
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide?
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 474.52 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 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-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 3974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).