N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C25H28BrN7O — CID 3362135

About N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 3362135) has the molecular formula C25H28BrN7O and a molecular weight of 522.45 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 3362135
• Molecular Formula: C25H28BrN7O
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: Brc1ccc(OCc2ccccc2)c(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1
• InChI: InChI=1S/C25H28BrN7O/c26-21-10-11-22(34-18-19-8-2-1-3-9-19)20(16-21)17-27-31-23-28-24(32-12-4-5-13-32)30-25(29-23)33-14-6-7-15-33/h1-3,8-11,16-17H,4-7,12-15,18H2,(H,28,29,30,31)
• InChIKey: GGOBBBNNGOEBQH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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 N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 3362135) is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is Brc1ccc(OCc2ccccc2)c(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1.

What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is GGOBBBNNGOEBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O/c26-21-10-11-22(34-18-19-8-2-1-3-9-19)20(16-21)17-27-31-23-28-24(32-12-4-5-13-32)30-25(29-23)33-14-6-7-15-33/h1-3,8-11,16-17H,4-7,12-15,18H2,(H,28,29,30,31).

What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 522.45 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3362135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).