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

C13H12N4O2 — CID 11821203

IUPAC1-benzyl-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
InChIKeyYAYRUHPCXIPTID-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.47
Rot. Bonds2

About 1-benzyl-3-methyl-7H-purine-2,6-dione

1-benzyl-3-methyl-7H-purine-2,6-dione (PubChem CID 11821203) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-benzyl-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-7H-purine-2,6-dione
PubChem CID11821203
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-benzyl-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
InChIKeyYAYRUHPCXIPTID-UHFFFAOYSA-N
XLogP0.47
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Arofylline
CID 166553
8-(p-Sulfophenyl)theophylline
CID 1908
1,3-Diethyl-8-phenylxanthine
CID 1328
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
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-methyl-7H-purine-2,6-dione (CID 11821203) is 1-benzyl-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-benzyl-3-methyl-7H-purine-2,6-dione?
The InChIKey is YAYRUHPCXIPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15).
What are the key properties of 1-benzyl-3-methyl-7H-purine-2,6-dione?
1-benzyl-3-methyl-7H-purine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 11821203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).