6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C24H23N5O4 — CID 73281297

IUPAC6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(N2C(c3ccccc3)=CN3C2=NC2C3C(=O)N(CC(C)=O)C(=O)N2C)c1
InChIInChI=1S/C24H23N5O4/c1-15(30)13-28-22(31)20-21(26(2)24(28)32)25-23-27(20)14-19(16-8-5-4-6-9-16)29(23)17-10-7-11-18(12-17)33-3/h4-12,14,20-21H,13H2,1-3H3
InChIKeyXGESXCQDSUZJRV-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.36
Rot. Bonds5

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

6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281297) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281297
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(N2C(c3ccccc3)=CN3C2=NC2C3C(=O)N(CC(C)=O)C(=O)N2C)c1
InChIInChI=1S/C24H23N5O4/c1-15(30)13-28-22(31)20-21(26(2)24(28)32)25-23-27(20)14-19(16-8-5-4-6-9-16)29(23)17-10-7-11-18(12-17)33-3/h4-12,14,20-21H,13H2,1-3H3
InChIKeyXGESXCQDSUZJRV-UHFFFAOYSA-N
XLogP2.36
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283249
2-(2-methoxyethyl)-6-(3-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370147
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
6-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327341
6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284223
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73402460
6-(3,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283217

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281297) is 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1cccc(N2C(c3ccccc3)=CN3C2=NC2C3C(=O)N(CC(C)=O)C(=O)N2C)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XGESXCQDSUZJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-15(30)13-28-22(31)20-21(26(2)24(28)32)25-23-27(20)14-19(16-8-5-4-6-9-16)29(23)17-10-7-11-18(12-17)33-3/h4-12,14,20-21H,13H2,1-3H3.
What are the key properties of 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).