N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C26H27Cl2N9O2 — CID 71537501

About N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 71537501) has the molecular formula C26H27Cl2N9O2 and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 71537501
• Molecular Formula: C26H27Cl2N9O2
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: Clc1ccc(Cn2c(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)nc3ccccc32)cc1Cl
• InChI: InChI=1S/C26H27Cl2N9O2/c27-19-6-5-18(15-20(19)28)17-37-22-4-2-1-3-21(22)30-23(37)16-29-34-24-31-25(35-7-11-38-12-8-35)33-26(32-24)36-9-13-39-14-10-36/h1-6,15-16H,7-14,17H2,(H,31,32,33,34)/b29-16+
• InChIKey: OXGHLQXOZJXVBQ-MUFRIFMGSA-N
• XLogP: 3.70
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 71537501) is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is Clc1ccc(Cn2c(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)nc3ccccc32)cc1Cl.

What is the InChIKey of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is OXGHLQXOZJXVBQ-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H27Cl2N9O2/c27-19-6-5-18(15-20(19)28)17-37-22-4-2-1-3-21(22)30-23(37)16-29-34-24-31-25(35-7-11-38-12-8-35)33-26(32-24)36-9-13-39-14-10-36/h1-6,15-16H,7-14,17H2,(H,31,32,33,34)/b29-16+.

What are the key properties of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 568.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 71537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).