1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione

C17H17BrN4O3 — CID 132585713

IUPAC1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C17H17BrN4O3/c1-10(11(2)23)22-13-14(19-16(22)18)20(3)17(25)21(15(13)24)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
InChIKeyRWGZUFHEITXTBJ-UHFFFAOYSA-N
MW405.25 g/mol
LogP1.86
Rot. Bonds4

About 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione

1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione (PubChem CID 132585713) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
PubChem CID132585713
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C17H17BrN4O3/c1-10(11(2)23)22-13-14(19-16(22)18)20(3)17(25)21(15(13)24)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
InChIKeyRWGZUFHEITXTBJ-UHFFFAOYSA-N
XLogP1.86
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1415595

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The IUPAC name of 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione (CID 132585713) is 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The canonical SMILES for 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione is CC(=O)C(C)n1c(Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The InChIKey is RWGZUFHEITXTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-10(11(2)23)22-13-14(19-16(22)18)20(3)17(25)21(15(13)24)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione has a molecular weight of 405.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione is sourced from PubChem (CID 132585713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).