6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H30N6O2 — CID 74776157

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

6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74776157) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 74776157
• Molecular Formula: C22H30N6O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.24
• IUPAC Name: 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=CN2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CCCN(C)C
• InChI: InChI=1S/C22H30N6O2/c1-16-15-28-18-19(23-21(28)26(16)13-8-12-24(2)3)25(4)22(30)27(20(18)29)14-11-17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,8,11-14H2,1-4H3
• InChIKey: OJJUCCJMWCECLF-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74776157) is 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CCCN(C)C.

What is the InChIKey of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is OJJUCCJMWCECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-16-15-28-18-19(23-21(28)26(16)13-8-12-24(2)3)25(4)22(30)27(20(18)29)14-11-17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,8,11-14H2,1-4H3.

What are the key properties of 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 410.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74776157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).