2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C21H21ClFI2N7O2 — CID 90486035

About 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 90486035) has the molecular formula C21H21ClFI2N7O2 and a molecular weight of 711.70 g/mol. Its IUPAC name is 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 90486035
• Molecular Formula: C21H21ClFI2N7O2
• Molecular Weight: 711.70 g/mol
• Exact Mass: 710.95
• IUPAC Name: 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
• InChI: InChI=1S/C21H20FI2N7O2.ClH/c1-32-18-13(10-15(23)11-17(18)24)12-25-30-20-27-19(26-16-4-2-14(22)3-5-16)28-21(29-20)31-6-8-33-9-7-31;/h2-5,10-12H,6-9H2,1H3,(H2,26,27,28,29,30);1H/b25-12+
• InChIKey: HZSKXMISMRGXBF-CYUVEUGNSA-N
• XLogP: 4.68
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 90486035) is 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

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

The canonical SMILES for 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl.

What is the InChIKey of 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is HZSKXMISMRGXBF-CYUVEUGNSA-N. The full InChI is InChI=1S/C21H20FI2N7O2.ClH/c1-32-18-13(10-15(23)11-17(18)24)12-25-30-20-27-19(26-16-4-2-14(22)3-5-16)28-21(29-20)31-6-8-33-9-7-31;/h2-5,10-12H,6-9H2,1H3,(H2,26,27,28,29,30);1H/b25-12+;.

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

2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 711.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 90486035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).