6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione

C20H22ClN5O2 — CID 7585753

About 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7585753) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 7585753
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C20H22ClN5O2/c1-6-9-24-18(27)16-17(23(5)20(24)28)22-19-25(12(3)13(4)26(16)19)14-8-7-11(2)15(21)10-14/h7-8,10H,6,9H2,1-5H3
• InChIKey: MPHHVGIURJSBMV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione (CID 7585753) is 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)c(C)n23)n(C)c1=O.

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

The InChIKey is MPHHVGIURJSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-6-9-24-18(27)16-17(23(5)20(24)28)22-19-25(12(3)13(4)26(16)19)14-8-7-11(2)15(21)10-14/h7-8,10H,6,9H2,1-5H3.

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

6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 399.88 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-methylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7585753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).