1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione

C20H17BrN4O3 — CID 2816244

IUPAC1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccccc2Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C20H17BrN4O3/c1-23-16-17(22-19(23)28-15-11-7-6-10-14(15)21)24(2)20(27)25(18(16)26)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyHDTVBLGFYPVNPM-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.04
Rot. Bonds4

About 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione

1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 2816244) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID2816244
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Oc2ccccc2Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C20H17BrN4O3/c1-23-16-17(22-19(23)28-15-11-7-6-10-14(15)21)24(2)20(27)25(18(16)26)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyHDTVBLGFYPVNPM-UHFFFAOYSA-N
XLogP3.04
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
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-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
CID 1107298
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione (CID 2816244) is 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione is Cn1c(Oc2ccccc2Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is HDTVBLGFYPVNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-23-16-17(22-19(23)28-15-11-7-6-10-14(15)21)24(2)20(27)25(18(16)26)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 441.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 2816244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).