6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

C22H25ClN6O3 — CID 16614312

About 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16614312) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16614312
• Molecular Formula: C22H25ClN6O3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.17
• IUPAC Name: 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(Cl)cccc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C22H25ClN6O3/c1-14-13-28-18-19(24-21(28)29(14)17-6-4-5-16(23)15(17)2)25(3)22(31)27(20(18)30)8-7-26-9-11-32-12-10-26/h4-6,13H,7-12H2,1-3H3
• InChIKey: CKNROYOVQULUKD-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 78.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 16614312) is 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is Cc1c(Cl)cccc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12.

What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is CKNROYOVQULUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-14-13-28-18-19(24-21(28)29(14)17-6-4-5-16(23)15(17)2)25(3)22(31)27(20(18)30)8-7-26-9-11-32-12-10-26/h4-6,13H,7-12H2,1-3H3.

What are the key properties of 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?

6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 456.93 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16614312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).