8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

C25H28Cl2N6O2 — CID 73328120

About 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73328120) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 73328120
• Molecular Formula: C25H28Cl2N6O2
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.17
• IUPAC Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
• SMILES: CN1C(=O)NC(=O)C2C1N=C(CN1CCN(Cc3ccccc3)CC1)N2Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H28Cl2N6O2/c1-30-23-22(24(34)29-25(30)35)33(15-18-7-8-19(26)13-20(18)27)21(28-23)16-32-11-9-31(10-12-32)14-17-5-3-2-4-6-17/h2-8,13,22-23H,9-12,14-16H2,1H3,(H,29,34,35)
• InChIKey: IKUCYPDKWOKFEN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 71.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?

The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 73328120) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?

The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(CN1CCN(Cc3ccccc3)CC1)N2Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?

The InChIKey is IKUCYPDKWOKFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-30-23-22(24(34)29-25(30)35)33(15-18-7-8-19(26)13-20(18)27)21(28-23)16-32-11-9-31(10-12-32)14-17-5-3-2-4-6-17/h2-8,13,22-23H,9-12,14-16H2,1H3,(H,29,34,35).

What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 515.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73328120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).