1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione

C21H20N4O2 — CID 83289313

IUPAC1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-10-5-4-6-11-16)21(27)25(19)17-12-8-7-9-15(17)2/h4-12,14H,3,13H2,1-2H3
InChIKeyDNCDDTSUIVATGF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.73
Rot. Bonds4

About 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione

1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione (PubChem CID 83289313) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
PubChem CID83289313
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-10-5-4-6-11-16)21(27)25(19)17-12-8-7-9-15(17)2/h4-12,14H,3,13H2,1-2H3
InChIKeyDNCDDTSUIVATGF-UHFFFAOYSA-N
XLogP2.73
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-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 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The IUPAC name of 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione (CID 83289313) is 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C.
What is the InChIKey of 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione?
The InChIKey is DNCDDTSUIVATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-10-5-4-6-11-16)21(27)25(19)17-12-8-7-9-15(17)2/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione?
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione has a molecular weight of 360.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 83289313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).