6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C21H24ClN5O2 — CID 41366125

About 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 41366125) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 41366125
• Molecular Formula: C21H24ClN5O2
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.16
• IUPAC Name: 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CC[C@@H](C)n1c(C)c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12
• InChI: InChI=1S/C21H24ClN5O2/c1-6-12(2)26-13(3)14(4)27-17-18(23-20(26)27)24(5)21(29)25(19(17)28)11-15-9-7-8-10-16(15)22/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1
• InChIKey: FIPCJNOZJFGINY-GFCCVEGCSA-N
• XLogP: 3.44
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 41366125) is 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CC[C@@H](C)n1c(C)c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12.

What is the InChIKey of 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is FIPCJNOZJFGINY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-6-12(2)26-13(3)14(4)27-17-18(23-20(26)27)24(5)21(29)25(19(17)28)11-15-9-7-8-10-16(15)22/h7-10,12H,6,11H2,1-5H3/t12-/m1/s1.

What are the key properties of 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 413.91 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41366125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).