7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione

C17H16N6O2 — CID 797199

IUPAC7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-20-14-13(15(24)21(2)17(20)25)23(10-12-6-4-3-5-7-12)16(19-14)22-9-8-18-11-22/h3-9,11H,10H2,1-2H3
InChIKeyVIYJIIJPJCFGNL-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.67
Rot. Bonds3

About 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione

7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione (PubChem CID 797199) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione
PubChem CID797199
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-20-14-13(15(24)21(2)17(20)25)23(10-12-6-4-3-5-7-12)16(19-14)22-9-8-18-11-22/h3-9,11H,10H2,1-2H3
InChIKeyVIYJIIJPJCFGNL-UHFFFAOYSA-N
XLogP0.67
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Bamifylline
CID 16229
Emapunil
CID 6433109
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-(3-Pyridyl)theophylline
CID 100380
8-(4-Pyridyl)theophylline
CID 121006
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3-nitrophenyl)ethenyl)-, (E)-
CID 5374479
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione (CID 797199) is 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione?
The InChIKey is VIYJIIJPJCFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-20-14-13(15(24)21(2)17(20)25)23(10-12-6-4-3-5-7-12)16(19-14)22-9-8-18-11-22/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione has a molecular weight of 336.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-imidazol-1-yl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 797199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).