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

C22H25BrClN7O2 — CID 91962149

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

4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962149) has the molecular formula C22H25BrClN7O2 and a molecular weight of 534.85 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 91962149
• Molecular Formula: C22H25BrClN7O2
• Molecular Weight: 534.85 g/mol
• Exact Mass: 533.09
• IUPAC Name: 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: COc1ccc(Br)c(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1.Cl
• InChI: InChI=1S/C22H24BrN7O2.ClH/c1-31-18-7-8-19(23)17(13-18)15-25-29-21-26-20(24-14-16-5-3-2-4-6-16)27-22(28-21)30-9-11-32-12-10-30;/h2-8,13,15H,9-12,14H2,1H3,(H2,24,26,27,28,29);1H
• InChIKey: ABZVVNBZYODGLY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	3.96
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 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962149) is 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

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

The canonical SMILES for 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is COc1ccc(Br)c(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1.Cl.

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

The InChIKey is ABZVVNBZYODGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O2.ClH/c1-31-18-7-8-19(23)17(13-18)15-25-29-21-26-20(24-14-16-5-3-2-4-6-16)27-22(28-21)30-9-11-32-12-10-30;/h2-8,13,15H,9-12,14H2,1H3,(H2,24,26,27,28,29);1H.

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

4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 534.85 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).