4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

C22H22Cl2F3N7O — CID 90484480

About 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 90484480) has the molecular formula C22H22Cl2F3N7O and a molecular weight of 528.37 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 90484480
• Molecular Formula: C22H22Cl2F3N7O
• Molecular Weight: 528.37 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1Cl.Cl
• InChI: InChI=1S/C22H21ClF3N7O.ClH/c1-14-6-7-16(12-18(14)23)28-19-29-20(31-21(30-19)33-8-10-34-11-9-33)32-27-13-15-4-2-3-5-17(15)22(24,25)26;/h2-7,12-13H,8-11H2,1H3,(H2,28,29,30,31,32);1H/b27-13+
• InChIKey: KSZLHDLGASZBPO-LPUIDCEHSA-N
• XLogP: 5.30
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	5.30
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 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (CID 90484480) is 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.

What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?

The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1ccc(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1Cl.Cl.

What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is KSZLHDLGASZBPO-LPUIDCEHSA-N. The full InChI is InChI=1S/C22H21ClF3N7O.ClH/c1-14-6-7-16(12-18(14)23)28-19-29-20(31-21(30-19)33-8-10-34-11-9-33)32-27-13-15-4-2-3-5-17(15)22(24,25)26;/h2-7,12-13H,8-11H2,1H3,(H2,28,29,30,31,32);1H/b27-13+;.

What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?

4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 528.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chloro-4-methylphenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 90484480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).