6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C23H23N5O3 — CID 78346839

IUPAC6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(c3ccc(C)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C23H23N5O3/c1-14-5-7-15(8-6-14)18-13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)28(18)16-9-11-17(31-4)12-10-16/h5-13,19-20H,1-4H3
InChIKeyAXXYIPGHGBEEIL-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.71
Rot. Bonds3

About 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78346839) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78346839
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(c3ccc(C)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C23H23N5O3/c1-14-5-7-15(8-6-14)18-13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)28(18)16-9-11-17(31-4)12-10-16/h5-13,19-20H,1-4H3
InChIKeyAXXYIPGHGBEEIL-UHFFFAOYSA-N
XLogP2.71
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78213754
6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78215629
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
6-(3-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
6-[(2,5-dimethylphenyl)methyl]-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78508016
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
6-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327341
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283099
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78346839) is 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2C(c3ccc(C)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is AXXYIPGHGBEEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14-5-7-15(8-6-14)18-13-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)28(18)16-9-11-17(31-4)12-10-16/h5-13,19-20H,1-4H3.
What are the key properties of 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).