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

C21H20N4O2 — CID 42862781

IUPAC1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-9-5-4-6-10-16)21(27)25(19)17-11-7-8-15(2)12-17/h4-12,14H,3,13H2,1-2H3
InChIKeyMEFJKUYSIUZZDT-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.73
Rot. Bonds4

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

1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione (PubChem CID 42862781) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
PubChem CID42862781
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-9-5-4-6-10-16)21(27)25(19)17-11-7-8-15(2)12-17/h4-12,14H,3,13H2,1-2H3
InChIKeyMEFJKUYSIUZZDT-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-(3-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

Related Compounds

1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863008
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 46061706
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 4027315

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The IUPAC name of 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione (CID 42862781) is 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(C)c1.
What is the InChIKey of 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione?
The InChIKey is MEFJKUYSIUZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-23-14-22-19-18(23)20(26)24(13-16-9-5-4-6-10-16)21(27)25(19)17-11-7-8-15(2)12-17/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione?
1-benzyl-7-ethyl-3-(3-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-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 42862781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).