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

C27H23Br2Cl2N7O — CID 3500019

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

2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3500019) has the molecular formula C27H23Br2Cl2N7O and a molecular weight of 692.24 g/mol. Its IUPAC name is 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3500019
• Molecular Formula: C27H23Br2Cl2N7O
• Molecular Weight: 692.24 g/mol
• Exact Mass: 688.97
• IUPAC Name: 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc(COc2c(Br)cc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)cc2Br)c(Cl)c1
• InChI: InChI=1S/C27H23Br2Cl2N7O/c28-21-12-17(13-22(29)24(21)39-16-18-8-9-19(30)14-23(18)31)15-32-37-26-34-25(33-20-6-2-1-3-7-20)35-27(36-26)38-10-4-5-11-38/h1-3,6-9,12-15H,4-5,10-11,16H2,(H2,33,34,35,36,37)
• InChIKey: FNGOGLXJWKJIET-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.24
LogP ≤ 5	8.07
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-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 3500019) is 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)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-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Clc1ccc(COc2c(Br)cc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)cc2Br)c(Cl)c1.

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

The InChIKey is FNGOGLXJWKJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2Cl2N7O/c28-21-12-17(13-22(29)24(21)39-16-18-8-9-19(30)14-23(18)31)15-32-37-26-34-25(33-20-6-2-1-3-7-20)35-27(36-26)38-10-4-5-11-38/h1-3,6-9,12-15H,4-5,10-11,16H2,(H2,33,34,35,36,37).

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

2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 692.24 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3500019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).