7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C18H22ClN6O2+ — CID 7080041

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 7080041) has the molecular formula C18H22ClN6O2+ and a molecular weight of 389.87 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
• PubChem CID: 7080041
• Molecular Formula: C18H22ClN6O2+
• Molecular Weight: 389.87 g/mol
• Exact Mass: 389.15
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-5-3-4-6-13(12)19/h3-6H,7-11H2,1-2H3,(H,21,26,27)/p+1
• InChIKey: VCZCGCWFKIXRJP-UHFFFAOYSA-O
• XLogP: -0.54
• TPSA: 80.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.87
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 7080041) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccccc1Cl.

What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?

The InChIKey is VCZCGCWFKIXRJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-5-3-4-6-13(12)19/h3-6H,7-11H2,1-2H3,(H,21,26,27)/p+1.

What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?

7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 389.87 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 7080041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).