2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C27H25BrClN7O — CID 3257894

About 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3257894) has the molecular formula C27H25BrClN7O and a molecular weight of 578.90 g/mol. Its IUPAC name is 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3257894
• Molecular Formula: C27H25BrClN7O
• Molecular Weight: 578.90 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccccc1COc1ccc(Br)cc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C27H25BrClN7O/c28-21-12-13-24(37-18-19-8-4-5-11-23(19)29)20(16-21)17-30-35-26-32-25(31-22-9-2-1-3-10-22)33-27(34-26)36-14-6-7-15-36/h1-5,8-13,16-17H,6-7,14-15,18H2,(H2,31,32,33,34,35)
• InChIKey: ZMGXKHHIVABVCU-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.90
LogP ≤ 5	6.66
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 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 3257894) is 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Clc1ccccc1COc1ccc(Br)cc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1.

What is the InChIKey of 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is ZMGXKHHIVABVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN7O/c28-21-12-13-24(37-18-19-8-4-5-11-23(19)29)20(16-21)17-30-35-26-32-25(31-22-9-2-1-3-10-22)33-27(34-26)36-14-6-7-15-36/h1-5,8-13,16-17H,6-7,14-15,18H2,(H2,31,32,33,34,35).

What are the key properties of 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 578.90 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3257894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).