7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione

C25H26N4O3 — CID 144762169

IUPAC7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
SMILESC=COCCCn1c(=O)c2c(nc(-c3cccc(C)c3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H26N4O3/c1-4-32-15-9-14-28-24(30)21-23(27(3)25(28)31)26-22(20-13-8-10-18(2)16-20)29(21)17-19-11-6-5-7-12-19/h4-8,10-13,16H,1,9,14-15,17H2,2-3H3
InChIKeySRHXOJVFJIUJLI-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.47
Rot. Bonds8

About 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione

7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione (PubChem CID 144762169) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
PubChem CID144762169
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
SMILESC=COCCCn1c(=O)c2c(nc(-c3cccc(C)c3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H26N4O3/c1-4-32-15-9-14-28-24(30)21-23(27(3)25(28)31)26-22(20-13-8-10-18(2)16-20)29(21)17-19-11-6-5-7-12-19/h4-8,10-13,16H,1,9,14-15,17H2,2-3H3
InChIKeySRHXOJVFJIUJLI-UHFFFAOYSA-N
XLogP3.47
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(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

7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
CID 144789104
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione (CID 144762169) is 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione is C=COCCCn1c(=O)c2c(nc(-c3cccc(C)c3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione?
The InChIKey is SRHXOJVFJIUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-32-15-9-14-28-24(30)21-23(27(3)25(28)31)26-22(20-13-8-10-18(2)16-20)29(21)17-19-11-6-5-7-12-19/h4-8,10-13,16H,1,9,14-15,17H2,2-3H3.
What are the key properties of 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione?
7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 144762169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).