N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride

C16H19ClI2N6O3 — CID 90484652

About N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride

N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride (PubChem CID 90484652) has the molecular formula C16H19ClI2N6O3 and a molecular weight of 632.63 g/mol. Its IUPAC name is N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
• PubChem CID: 90484652
• Molecular Formula: C16H19ClI2N6O3
• Molecular Weight: 632.63 g/mol
• Exact Mass: 631.93
• IUPAC Name: N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
• SMILES: COc1nc(N/N=C/c2cc(I)cc(I)c2OC)nc(N2CCOCC2)n1.Cl
• InChI: InChI=1S/C16H18I2N6O3.ClH/c1-25-13-10(7-11(17)8-12(13)18)9-19-23-14-20-15(22-16(21-14)26-2)24-3-5-27-6-4-24;/h7-9H,3-6H2,1-2H3,(H,20,21,22,23);1H/b19-9+
• InChIKey: NUBCWRLAQFKGSS-MYHMWQFYSA-N
• XLogP: 2.80
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
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 N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride?

The IUPAC name of N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride (CID 90484652) is N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride.

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

The canonical SMILES for N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride is COc1nc(N/N=C/c2cc(I)cc(I)c2OC)nc(N2CCOCC2)n1.Cl.

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

The InChIKey is NUBCWRLAQFKGSS-MYHMWQFYSA-N. The full InChI is InChI=1S/C16H18I2N6O3.ClH/c1-25-13-10(7-11(17)8-12(13)18)9-19-23-14-20-15(22-16(21-14)26-2)24-3-5-27-6-4-24;/h7-9H,3-6H2,1-2H3,(H,20,21,22,23);1H/b19-9+;.

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

N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride has a molecular weight of 632.63 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride is sourced from PubChem (CID 90484652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).