9-benzyl-1,8-dimethyl-3H-purine-2,6-dione

C14H14N4O2 — CID 662013

IUPAC9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
SMILESCc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1
InChIInChI=1S/C14H14N4O2/c1-9-15-11-12(16-14(20)17(2)13(11)19)18(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyLFZJGQSDRWRZIR-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.78
Rot. Bonds2

About 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione

9-benzyl-1,8-dimethyl-3H-purine-2,6-dione (PubChem CID 662013) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
PubChem CID662013
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
SMILESCc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1
InChIInChI=1S/C14H14N4O2/c1-9-15-11-12(16-14(20)17(2)13(11)19)18(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyLFZJGQSDRWRZIR-UHFFFAOYSA-N
XLogP0.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
CID 10614021
8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
CID 135891340
9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
CID 10979495
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
CID 143373161
8-benzyl-4-methyl-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),11,13-tetraene-3,5-dione
CID 23251613
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione
CID 91001144
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7646754
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
6-amino-9-benzyl-8-methyl-1H-purine-2-thione
CID 90376874

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione?
The IUPAC name of 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione (CID 662013) is 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione?
The canonical SMILES for 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione is Cc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione?
The InChIKey is LFZJGQSDRWRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-15-11-12(16-14(20)17(2)13(11)19)18(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,16,20).
What are the key properties of 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione?
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione has a molecular weight of 270.29 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,8-dimethyl-3H-purine-2,6-dione is sourced from PubChem (CID 662013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).