6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C26H27N5O3 — CID 16623809

IUPAC6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C26H27N5O3/c1-5-34-15-14-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-11-7-6-8-12-19)31(25)20-13-9-10-17(2)18(20)3/h6-13,16H,5,14-15H2,1-4H3
InChIKeyREGDWGHOPOZJRL-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.46
Rot. Bonds6

About 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623809) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623809
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C26H27N5O3/c1-5-34-15-14-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-11-7-6-8-12-19)31(25)20-13-9-10-17(2)18(20)3/h6-13,16H,5,14-15H2,1-4H3
InChIKeyREGDWGHOPOZJRL-UHFFFAOYSA-N
XLogP3.46
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-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

6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626576
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623930
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855
6-(2,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626618
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626590
6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626984
6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812097
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623561
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812121
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623809) is 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCOCCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is REGDWGHOPOZJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-34-15-14-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-11-7-6-8-12-19)31(25)20-13-9-10-17(2)18(20)3/h6-13,16H,5,14-15H2,1-4H3.
What are the key properties of 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).