3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione

C19H21BrN4O3 — CID 11396361

IUPAC3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CBr)n2CC(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21BrN4O3/c1-3-9-22-18(26)16-17(21-15(10-20)23(16)11-13(2)25)24(19(22)27)12-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
InChIKeyZIXUDSCHBROYIY-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.30
Rot. Bonds7

About 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione

3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione (PubChem CID 11396361) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
PubChem CID11396361
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CBr)n2CC(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21BrN4O3/c1-3-9-22-18(26)16-17(21-15(10-20)23(16)11-13(2)25)24(19(22)27)12-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
InChIKeyZIXUDSCHBROYIY-UHFFFAOYSA-N
XLogP2.30
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
CID 56975741
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 10528812
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
CID 23657006
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione (CID 11396361) is 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(CBr)n2CC(C)=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione?
The InChIKey is ZIXUDSCHBROYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-3-9-22-18(26)16-17(21-15(10-20)23(16)11-13(2)25)24(19(22)27)12-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione?
3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione has a molecular weight of 433.31 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione is sourced from PubChem (CID 11396361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).