6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

C26H27N5O3 — CID 5304095

IUPAC6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(CCCCO)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-17-7-11-19(12-8-17)21-16-30-22-23(28(2)26(34)29(3)24(22)33)27-25(30)31(21)20-13-9-18(10-14-20)6-4-5-15-32/h7-14,16,32H,4-6,15H2,1-3H3
InChIKeyDFEWRZGYFSSFOC-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.97
Rot. Bonds6

About 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 5304095) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID5304095
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(CCCCO)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-17-7-11-19(12-8-17)21-16-30-22-23(28(2)26(34)29(3)24(22)33)27-25(30)31(21)20-13-9-18(10-14-20)6-4-5-15-32/h7-14,16,32H,4-6,15H2,1-3H3
InChIKeyDFEWRZGYFSSFOC-UHFFFAOYSA-N
XLogP2.97
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[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-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762588
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5301804
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
7-(4-fluorophenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1045155
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
6-(4-ethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762447
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 5304095) is 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(CCCCO)cc2)cc1.
What is the InChIKey of 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is DFEWRZGYFSSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-7-11-19(12-8-17)21-16-30-22-23(28(2)26(34)29(3)24(22)33)27-25(30)31(21)20-13-9-18(10-14-20)6-4-5-15-32/h7-14,16,32H,4-6,15H2,1-3H3.
What are the key properties of 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5304095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).