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

C21H27FN6O2 — CID 73281611

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

6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281611) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73281611
• Molecular Formula: C21H27FN6O2
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.22
• IUPAC Name: 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=CN2C(=NC3C2C(=O)N(Cc2ccccc2F)C(=O)N3C)N1CCCN(C)C
• InChI: InChI=1S/C21H27FN6O2/c1-14-12-27-17-18(23-20(27)26(14)11-7-10-24(2)3)25(4)21(30)28(19(17)29)13-15-8-5-6-9-16(15)22/h5-6,8-9,12,17-18H,7,10-11,13H2,1-4H3
• InChIKey: OYXZODXTKIERBE-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281611) is 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(Cc2ccccc2F)C(=O)N3C)N1CCCN(C)C.

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

The InChIKey is OYXZODXTKIERBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-14-12-27-17-18(23-20(27)26(14)11-7-10-24(2)3)25(4)21(30)28(19(17)29)13-15-8-5-6-9-16(15)22/h5-6,8-9,12,17-18H,7,10-11,13H2,1-4H3.

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

6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 414.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).