4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C21H21BrClN7O — CID 3589879

About 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3589879) has the molecular formula C21H21BrClN7O and a molecular weight of 502.80 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3589879
• Molecular Formula: C21H21BrClN7O
• Molecular Weight: 502.80 g/mol
• Exact Mass: 501.07
• IUPAC Name: 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: CC(=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H21BrClN7O/c1-14(15-5-7-17(23)8-6-15)28-29-20-25-19(24-18-4-2-3-16(22)13-18)26-21(27-20)30-9-11-31-12-10-30/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27,29)
• InChIKey: DKIKZKHWOFJEQL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.80
LogP ≤ 5	4.70
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-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3589879) is 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is CC(=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1.

What is the InChIKey of 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is DKIKZKHWOFJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN7O/c1-14(15-5-7-17(23)8-6-15)28-29-20-25-19(24-18-4-2-3-16(22)13-18)26-21(27-20)30-9-11-31-12-10-30/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27,29).

What are the key properties of 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 502.80 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3589879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).