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

C22H20FN5O3 — CID 78213754

IUPAC7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(c3ccc(F)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C22H20FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-6-14(23)7-5-13)28(21(27)24-19)15-8-10-16(31-3)11-9-15/h4-12,18-19H,1-3H3
InChIKeyLJOLPHXWKZOVLJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.54
Rot. Bonds3

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

7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78213754) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78213754
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(c3ccc(F)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C22H20FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-6-14(23)7-5-13)28(21(27)24-19)15-8-10-16(31-3)11-9-15/h4-12,18-19H,1-3H3
InChIKeyLJOLPHXWKZOVLJ-UHFFFAOYSA-N
XLogP2.54
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[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-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284223
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
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-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283249
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
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
2-(2-methoxyethyl)-6-(2-methoxyphenyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281418

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78213754) is 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2C(c3ccc(F)cc3)=CN3C2=NC2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LJOLPHXWKZOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-25-19-18(20(29)26(2)22(25)30)27-12-17(13-4-6-14(23)7-5-13)28(21(27)24-19)15-8-10-16(31-3)11-9-15/h4-12,18-19H,1-3H3.
What are the key properties of 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 421.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78213754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).