3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione

C17H18N4O3 — CID 5114927

IUPAC3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(C)=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H18N4O3/c1-3-19-11-18-15-14(19)16(23)21(9-12(2)22)17(24)20(15)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3
InChIKeyVEHGNHHGOACPQA-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.02
Rot. Bonds5

About 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione

3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione (PubChem CID 5114927) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
PubChem CID5114927
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(C)=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H18N4O3/c1-3-19-11-18-15-14(19)16(23)21(9-12(2)22)17(24)20(15)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3
InChIKeyVEHGNHHGOACPQA-UHFFFAOYSA-N
XLogP1.02
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
CID 41388020
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
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 41037751
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione (CID 5114927) is 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(CC(C)=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione?
The InChIKey is VEHGNHHGOACPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-19-11-18-15-14(19)16(23)21(9-12(2)22)17(24)20(15)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione?
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione has a molecular weight of 326.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 5114927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).