6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C30H35N5O3 — CID 16762588

IUPAC6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-7-8-9-10-11-21-12-14-22(15-13-21)25-20-34-26-27(32(3)30(37)33(4)28(26)36)31-29(34)35(25)23-16-18-24(19-17-23)38-6-2/h12-20H,5-11H2,1-4H3
InChIKeyQSOBKQTYAAWKHO-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.25
Rot. Bonds10

About 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16762588) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16762588
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-7-8-9-10-11-21-12-14-22(15-13-21)25-20-34-26-27(32(3)30(37)33(4)28(26)36)31-29(34)35(25)23-16-18-24(19-17-23)38-6-2/h12-20H,5-11H2,1-4H3
InChIKeyQSOBKQTYAAWKHO-UHFFFAOYSA-N
XLogP5.25
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877
6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5304095
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3944115
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16763287
6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 35794921
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16762588) is 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QSOBKQTYAAWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-5-7-8-9-10-11-21-12-14-22(15-13-21)25-20-34-26-27(32(3)30(37)33(4)28(26)36)31-29(34)35(25)23-16-18-24(19-17-23)38-6-2/h12-20H,5-11H2,1-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 513.64 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16762588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).