6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C23H19N5O5 — CID 5033350

IUPAC6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H19N5O5/c1-25-20-19(21(29)26(2)23(25)30)27-11-16(13-4-7-15(31-3)8-5-13)28(22(27)24-20)14-6-9-17-18(10-14)33-12-32-17/h4-11H,12H2,1-3H3
InChIKeyGFXMGNBPLFWXKE-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.08
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 5033350) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID5033350
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H19N5O5/c1-25-20-19(21(29)26(2)23(25)30)27-11-16(13-4-7-15(31-3)8-5-13)28(22(27)24-20)14-6-9-17-18(10-14)33-12-32-17/h4-11H,12H2,1-3H3
InChIKeyGFXMGNBPLFWXKE-UHFFFAOYSA-N
XLogP2.08
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[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

7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
7-(4-methoxyphenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1202724
7-(4-fluorophenyl)-6-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4527780
4-[7-(4-methoxyphenyl)-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16763287
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 7475808
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266
7-(furan-2-yl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16761666
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
6-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3827451
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 5033350) is 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GFXMGNBPLFWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-25-20-19(21(29)26(2)23(25)30)27-11-16(13-4-7-15(31-3)8-5-13)28(22(27)24-20)14-6-9-17-18(10-14)33-12-32-17/h4-11H,12H2,1-3H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5033350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).