2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione

C17H16N4O3 — CID 4897717

IUPAC2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H16N4O3/c1-10-11(2)24-16-18-14-13(21(10)16)15(22)20(17(23)19(14)3)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyWMZHFOLZTUWMDU-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.61
Rot. Bonds2

About 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione

2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 4897717) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID4897717
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H16N4O3/c1-10-11(2)24-16-18-14-13(21(10)16)15(22)20(17(23)19(14)3)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyWMZHFOLZTUWMDU-UHFFFAOYSA-N
XLogP1.61
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4893378
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16811596
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3163168
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 4897717) is 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2c1C.
What is the InChIKey of 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is WMZHFOLZTUWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-11(2)24-16-18-14-13(21(10)16)15(22)20(17(23)19(14)3)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 324.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 4897717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).