5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione

C28H24N6O3 — CID 50783036

IUPAC5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(COc4ccccc4)cc3)nnc1n2Cc1ccccc1
InChIInChI=1S/C28H24N6O3/c1-31-25-23(26(35)32(2)28(31)36)33(17-19-9-5-3-6-10-19)27-30-29-24(34(25)27)21-15-13-20(14-16-21)18-37-22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3
InChIKeyBTAXEXRRHCROHU-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.38
Rot. Bonds6

About 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione

5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 50783036) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID50783036
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(COc4ccccc4)cc3)nnc1n2Cc1ccccc1
InChIInChI=1S/C28H24N6O3/c1-31-25-23(26(35)32(2)28(31)36)33(17-19-9-5-3-6-10-19)27-30-29-24(34(25)27)21-15-13-20(14-16-21)18-37-22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3
InChIKeyBTAXEXRRHCROHU-UHFFFAOYSA-N
XLogP3.38
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione (CID 50783036) is 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione is Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(COc4ccccc4)cc3)nnc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is BTAXEXRRHCROHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-31-25-23(26(35)32(2)28(31)36)33(17-19-9-5-3-6-10-19)27-30-29-24(34(25)27)21-15-13-20(14-16-21)18-37-22-11-7-4-8-12-22/h3-16H,17-18H2,1-2H3.
What are the key properties of 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione?
5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 492.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3-dimethyl-8-[4-(phenoxymethyl)phenyl]purino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 50783036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).