7-benzyl-1-bromo-3-methylpurine-2,6-dione

C13H11BrN4O2 — CID 141307153

IUPAC7-benzyl-1-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Br)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C13H11BrN4O2/c1-16-11-10(12(19)18(14)13(16)20)17(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyBREALWWTLUHYDW-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.10
Rot. Bonds2

About 7-benzyl-1-bromo-3-methylpurine-2,6-dione

7-benzyl-1-bromo-3-methylpurine-2,6-dione (PubChem CID 141307153) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 7-benzyl-1-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-bromo-3-methylpurine-2,6-dione
PubChem CID141307153
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name7-benzyl-1-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Br)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C13H11BrN4O2/c1-16-11-10(12(19)18(14)13(16)20)17(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyBREALWWTLUHYDW-UHFFFAOYSA-N
XLogP1.10
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate
CID 10570836
3-benzyl-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59823050
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1-bromo-3-methylpurine-2,6-dione (CID 141307153) is 7-benzyl-1-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1-bromo-3-methylpurine-2,6-dione is Cn1c(=O)n(Br)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-bromo-3-methylpurine-2,6-dione?
The InChIKey is BREALWWTLUHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-16-11-10(12(19)18(14)13(16)20)17(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 7-benzyl-1-bromo-3-methylpurine-2,6-dione?
7-benzyl-1-bromo-3-methylpurine-2,6-dione has a molecular weight of 335.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 141307153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).