1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione

C20H18N4O2 — CID 2823202

IUPAC1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H18N4O2/c1-13-7-6-8-14(2)17(13)24-18-16(21-12-22-18)19(25)23(20(24)26)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyOZIWLKCAAOXDLA-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.54
Rot. Bonds3

About 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione

1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione (PubChem CID 2823202) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione
PubChem CID2823202
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H18N4O2/c1-13-7-6-8-14(2)17(13)24-18-16(21-12-22-18)19(25)23(20(24)26)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyOZIWLKCAAOXDLA-UHFFFAOYSA-N
XLogP2.54
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione (CID 2823202) is 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione is Cc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione?
The InChIKey is OZIWLKCAAOXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-7-6-8-14(2)17(13)24-18-16(21-12-22-18)19(25)23(20(24)26)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22).
What are the key properties of 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-dimethylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2823202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).