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

C23H26BrN7O2 — CID 3098999

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

2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3098999) has the molecular formula C23H26BrN7O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3098999
• Molecular Formula: C23H26BrN7O2
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(C=NNc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1Br
• InChI: InChI=1S/C23H26BrN7O2/c1-15-4-5-16(2)19(12-15)26-21-27-22(29-23(28-21)31-8-10-33-11-9-31)30-25-14-17-6-7-20(32-3)18(24)13-17/h4-7,12-14H,8-11H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: IZWWLHXXRMAQLX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	4.29
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-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3098999) is 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc(C=NNc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1Br.

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

The InChIKey is IZWWLHXXRMAQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O2/c1-15-4-5-16(2)19(12-15)26-21-27-22(29-23(28-21)31-8-10-33-11-9-31)30-25-14-17-6-7-20(32-3)18(24)13-17/h4-7,12-14H,8-11H2,1-3H3,(H2,26,27,28,29,30).

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

2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 512.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).