2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C21H25ClN6O2 — CID 16616238

About 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16616238) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16616238
• Molecular Formula: C21H25ClN6O2
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCCN(C)C
• InChI: InChI=1S/C21H25ClN6O2/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/h5-6,8-9,12H,7,10-11,13H2,1-4H3
• InChIKey: SPMCDZJFXKWPTG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16616238) is 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCCN(C)C.

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

The InChIKey is SPMCDZJFXKWPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/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/h5-6,8-9,12H,7,10-11,13H2,1-4H3.

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

2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 428.92 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16616238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).