2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

C29H33N5O3 — CID 3768877

IUPAC2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C29H33N5O3/c1-4-5-6-7-8-12-19-37-23-17-15-22(16-18-23)34-24(21-13-10-9-11-14-21)20-33-25-26(30-28(33)34)31(2)29(36)32(3)27(25)35/h9-11,13-18,20H,4-8,12,19H2,1-3H3
InChIKeyDSMZFSXQSVEPID-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.08
Rot. Bonds10

About 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3768877) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3768877
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C29H33N5O3/c1-4-5-6-7-8-12-19-37-23-17-15-22(16-18-23)34-24(21-13-10-9-11-14-21)20-33-25-26(30-28(33)34)31(2)29(36)32(3)27(25)35/h9-11,13-18,20H,4-8,12,19H2,1-3H3
InChIKeyDSMZFSXQSVEPID-UHFFFAOYSA-N
XLogP5.08
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762588
7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3944115
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623963

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3768877) is 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCCCCCCCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DSMZFSXQSVEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-4-5-6-7-8-12-19-37-23-17-15-22(16-18-23)34-24(21-13-10-9-11-14-21)20-33-25-26(30-28(33)34)31(2)29(36)32(3)27(25)35/h9-11,13-18,20H,4-8,12,19H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 499.62 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3768877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).