4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine

C23H21BrN8 — CID 6816895

About 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine

4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 6816895) has the molecular formula C23H21BrN8 and a molecular weight of 489.38 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 6816895
• Molecular Formula: C23H21BrN8
• Molecular Weight: 489.38 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1cc(C)n(-c2nc(NN=CC=Cc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1
• InChI: InChI=1S/C23H21BrN8/c1-16-15-17(2)32(31-16)23-28-21(26-20-12-10-19(24)11-13-20)27-22(29-23)30-25-14-6-9-18-7-4-3-5-8-18/h3-15H,1-2H3,(H2,26,27,28,29,30)
• InChIKey: LNZYVNLHPCGNQF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 6816895) is 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)n(-c2nc(NN=CC=Cc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1.

What is the InChIKey of 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine?

The InChIKey is LNZYVNLHPCGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN8/c1-16-15-17(2)32(31-16)23-28-21(26-20-12-10-19(24)11-13-20)27-22(29-23)30-25-14-6-9-18-7-4-3-5-8-18/h3-15H,1-2H3,(H2,26,27,28,29,30).

What are the key properties of 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine?

4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 489.38 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-bromophenyl)-2-N-(cinnamylideneamino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6816895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).