2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid

C22H19N5O4 — CID 73402088

IUPAC2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1N=C1N(c3ccccc3)C(c3ccccc3)=CN12
InChIInChI=1S/C22H19N5O4/c1-24-19-18(20(30)26(22(24)31)13-17(28)29)25-12-16(14-8-4-2-5-9-14)27(21(25)23-19)15-10-6-3-7-11-15/h2-12,18-19H,13H2,1H3,(H,28,29)
InChIKeyDLWUDEFSUJCPJK-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.85
Rot. Bonds4

About 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid

2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid (PubChem CID 73402088) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
PubChem CID73402088
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1N=C1N(c3ccccc3)C(c3ccccc3)=CN12
InChIInChI=1S/C22H19N5O4/c1-24-19-18(20(30)26(22(24)31)13-17(28)29)25-12-16(14-8-4-2-5-9-14)27(21(25)23-19)15-10-6-3-7-11-15/h2-12,18-19H,13H2,1H3,(H,28,29)
InChIKeyDLWUDEFSUJCPJK-UHFFFAOYSA-N
XLogP1.85
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid 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

4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
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-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
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-(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-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327540
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187
6-(3,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283217
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid (CID 73402088) is 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid is CN1C(=O)N(CC(=O)O)C(=O)C2C1N=C1N(c3ccccc3)C(c3ccccc3)=CN12.
What is the InChIKey of 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid?
The InChIKey is DLWUDEFSUJCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-24-19-18(20(30)26(22(24)31)13-17(28)29)25-12-16(14-8-4-2-5-9-14)27(21(25)23-19)15-10-6-3-7-11-15/h2-12,18-19H,13H2,1H3,(H,28,29).
What are the key properties of 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid?
2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid has a molecular weight of 417.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid is sourced from PubChem (CID 73402088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).