7-benzyl-8-bromo-3-methylpurine-2,6-dione

C13H11BrN4O2 — CID 836152

IUPAC7-benzyl-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIInChI=1S/C13H11BrN4O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19,20)
InChIKeySFIWIEFIJQKWQZ-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.23
Rot. Bonds2

About 7-benzyl-8-bromo-3-methylpurine-2,6-dione

7-benzyl-8-bromo-3-methylpurine-2,6-dione (PubChem CID 836152) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 7-benzyl-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-bromo-3-methylpurine-2,6-dione
PubChem CID836152
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name7-benzyl-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIInChI=1S/C13H11BrN4O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19,20)
InChIKeySFIWIEFIJQKWQZ-UHFFFAOYSA-N
XLogP1.23
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-bromo-3-methylpurine-2,6-dione (CID 836152) is 7-benzyl-8-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-bromo-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-bromo-3-methylpurine-2,6-dione?
The InChIKey is SFIWIEFIJQKWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19,20).
What are the key properties of 7-benzyl-8-bromo-3-methylpurine-2,6-dione?
7-benzyl-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 335.16 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 836152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).