2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C21H21Br2N7O2 — CID 3405853

About 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3405853) has the molecular formula C21H21Br2N7O2 and a molecular weight of 563.25 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3405853
• Molecular Formula: C21H21Br2N7O2
• Molecular Weight: 563.25 g/mol
• Exact Mass: 561.01
• IUPAC Name: 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(Br)cc1C=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H21Br2N7O2/c1-31-18-6-5-16(23)11-14(18)13-24-29-20-26-19(25-17-4-2-3-15(22)12-17)27-21(28-20)30-7-9-32-10-8-30/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28,29)
• InChIKey: SEBTZKWJLUFMPR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.25
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3405853) is 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc(Br)cc1C=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1.

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

The InChIKey is SEBTZKWJLUFMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N7O2/c1-31-18-6-5-16(23)11-14(18)13-24-29-20-26-19(25-17-4-2-3-15(22)12-17)27-21(28-20)30-7-9-32-10-8-30/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28,29).

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

2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 563.25 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3405853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).