2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide

C20H25N5O3 — CID 3634110

IUPAC2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H25N5O3/c1-14(2)10-23-13-21-18-17(23)19(27)25(12-16(26)22(3)4)20(28)24(18)11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyVZPDVLHZIBAGOL-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.15
Rot. Bonds6

About 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide

2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide (PubChem CID 3634110) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
PubChem CID3634110
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H25N5O3/c1-14(2)10-23-13-21-18-17(23)19(27)25(12-16(26)22(3)4)20(28)24(18)11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyVZPDVLHZIBAGOL-UHFFFAOYSA-N
XLogP1.15
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
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-(3-chlorophenyl)acetamide
CID 4680324
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610
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
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide (CID 3634110) is 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide is CC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide?
The InChIKey is VZPDVLHZIBAGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14(2)10-23-13-21-18-17(23)19(27)25(12-16(26)22(3)4)20(28)24(18)11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide?
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide has a molecular weight of 383.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 3634110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).