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

C13H12N4O2 — CID 2785128

IUPAC3-benzyl-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2/c1-16-8-14-11-10(16)12(18)15-13(19)17(11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
InChIKeyHLZRFXDGQLYGMP-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.47
Rot. Bonds2

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

3-benzyl-7-methylpurine-2,6-dione (PubChem CID 2785128) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-benzyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-methylpurine-2,6-dione
PubChem CID2785128
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-benzyl-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2/c1-16-8-14-11-10(16)12(18)15-13(19)17(11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
InChIKeyHLZRFXDGQLYGMP-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
Etc-159
CID 86280523
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
1,3-Diethyl-8-phenylxanthine
CID 1328
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-methylpurine-2,6-dione (CID 2785128) is 3-benzyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-methylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-methylpurine-2,6-dione is Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-methylpurine-2,6-dione?
The InChIKey is HLZRFXDGQLYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-8-14-11-10(16)12(18)15-13(19)17(11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19).
What are the key properties of 3-benzyl-7-methylpurine-2,6-dione?
3-benzyl-7-methylpurine-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 3-benzyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 2785128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).