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

C22H19N5O3 — CID 5301804

IUPAC6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(O)c2)cc1
InChIInChI=1S/C22H19N5O3/c1-13-7-9-14(10-8-13)17-12-26-18-19(24(2)22(30)25(3)20(18)29)23-21(26)27(17)15-5-4-6-16(28)11-15/h4-12,28H,1-3H3
InChIKeyWICHPLXIXCTPFC-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.36
Rot. Bonds2

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

6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 5301804) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID5301804
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(O)c2)cc1
InChIInChI=1S/C22H19N5O3/c1-13-7-9-14(10-8-13)17-12-26-18-19(24(2)22(30)25(3)20(18)29)23-21(26)27(17)15-5-4-6-16(28)11-15/h4-12,28H,1-3H3
InChIKeyWICHPLXIXCTPFC-UHFFFAOYSA-N
XLogP2.36
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-fluorophenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1045155
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4527780
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
6-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3827451
6-[4-(4-hydroxybutyl)phenyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5304095
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
6-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812098
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3944115
6-(2,3-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812097

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 5301804) is 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-hydroxyphenyl)-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-c2cccc(O)c2)cc1.
What is the InChIKey of 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is WICHPLXIXCTPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-13-7-9-14(10-8-13)17-12-26-18-19(24(2)22(30)25(3)20(18)29)23-21(26)27(17)15-5-4-6-16(28)11-15/h4-12,28H,1-3H3.
What are the key properties of 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 401.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5301804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).