1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C41H38N8O4 — CID 162113175

About 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine

1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 162113175) has the molecular formula C41H38N8O4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 162113175
• Molecular Formula: C41H38N8O4
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.30
• IUPAC Name: 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1.O=C1CC(=O)N(c2ccccc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H24N6O.C17H14N2O3/c1-16-6-4-8-19(14-16)26-23-28-22(25-18-10-12-21(31-3)13-11-18)29-24(30-23)27-20-9-5-7-17(2)15-20;20-15-11-16(21)19(14-9-5-2-6-10-14)17(22)18(15)12-13-7-3-1-4-8-13/h4-15H,1-3H3,(H3,25,26,27,28,29,30);1-10H,11-12H2
• InChIKey: ZGKNZAOOKRZAER-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 162113175) is 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1.O=C1CC(=O)N(c2ccccc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is ZGKNZAOOKRZAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C17H14N2O3/c1-16-6-4-8-19(14-16)26-23-28-22(25-18-10-12-21(31-3)13-11-18)29-24(30-23)27-20-9-5-7-17(2)15-20;20-15-11-16(21)19(14-9-5-2-6-10-14)17(22)18(15)12-13-7-3-1-4-8-13/h4-15H,1-3H3,(H3,25,26,27,28,29,30);1-10H,11-12H2.

What are the key properties of 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 706.81 g/mol, XLogP of 8.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-phenyl-1,3-diazinane-2,4,6-trione;6-N-(4-methoxyphenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 162113175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).