3-benzyl-8-methyl-7H-purine-2,6-dione

C13H12N4O2 — CID 69118502

IUPAC3-benzyl-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2/c1-8-14-10-11(15-8)17(13(19)16-12(10)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)(H,16,18,19)
InChIKeyAJZSVWXZZHADIQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.77
Rot. Bonds2

About 3-benzyl-8-methyl-7H-purine-2,6-dione

3-benzyl-8-methyl-7H-purine-2,6-dione (PubChem CID 69118502) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-benzyl-8-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-methyl-7H-purine-2,6-dione
PubChem CID69118502
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-benzyl-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2/c1-8-14-10-11(15-8)17(13(19)16-12(10)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)(H,16,18,19)
InChIKeyAJZSVWXZZHADIQ-UHFFFAOYSA-N
XLogP0.77
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methyl-7H-purine-2,6-dione?
The IUPAC name of 3-benzyl-8-methyl-7H-purine-2,6-dione (CID 69118502) is 3-benzyl-8-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-methyl-7H-purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-methyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-methyl-7H-purine-2,6-dione?
The InChIKey is AJZSVWXZZHADIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-14-10-11(15-8)17(13(19)16-12(10)18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)(H,16,18,19).
What are the key properties of 3-benzyl-8-methyl-7H-purine-2,6-dione?
3-benzyl-8-methyl-7H-purine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 69118502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).