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

C26H32N6O2 — CID 73282185

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

8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 73282185) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
• PubChem CID: 73282185
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
• SMILES: Cc1ccccc1CN1C(CN2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C
• InChI: InChI=1S/C26H32N6O2/c1-19-8-6-7-11-21(19)17-32-22(27-24-23(32)25(33)28-26(34)29(24)2)18-31-14-12-30(13-15-31)16-20-9-4-3-5-10-20/h3-11,23-24H,12-18H2,1-2H3,(H,28,33,34)
• InChIKey: XBPSFYZKYMGIGU-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 71.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	1.90
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]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?

The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 73282185) is 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.

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

The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is Cc1ccccc1CN1C(CN2CCN(Cc3ccccc3)CC2)=NC2C1C(=O)NC(=O)N2C.

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

The InChIKey is XBPSFYZKYMGIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-19-8-6-7-11-21(19)17-32-22(27-24-23(32)25(33)28-26(34)29(24)2)18-31-14-12-30(13-15-31)16-20-9-4-3-5-10-20/h3-11,23-24H,12-18H2,1-2H3,(H,28,33,34).

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

8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 460.58 g/mol, XLogP of 1.90, 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]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73282185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).