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

C18H18ClN5O2 — CID 3163168

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

2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3163168) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 3163168
• Molecular Formula: C18H18ClN5O2
• Molecular Weight: 371.83 g/mol
• Exact Mass: 371.11
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1C
• InChI: InChI=1S/C18H18ClN5O2/c1-10-11(2)24-14-15(20-17(24)21(10)3)22(4)18(26)23(16(14)25)9-12-6-5-7-13(19)8-12/h5-8H,9H2,1-4H3
• InChIKey: LRMJONUAYXJXMA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.83
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (CID 3163168) is 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1C.

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

The InChIKey is LRMJONUAYXJXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-10-11(2)24-14-15(20-17(24)21(10)3)22(4)18(26)23(16(14)25)9-12-6-5-7-13(19)8-12/h5-8H,9H2,1-4H3.

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

2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.83 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3163168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).