2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C20H20FN7O2 — CID 135421492

IUPAC2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H20FN7O2/c21-15-5-7-16(8-6-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-3-1-2-4-17(14)29/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27)/b22-13+
InChIKeyMAAFIZUYCDECAD-LPYMAVHISA-N
MW409.43 g/mol
LogP2.74
Rot. Bonds6

About 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135421492) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135421492
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H20FN7O2/c21-15-5-7-16(8-6-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-3-1-2-4-17(14)29/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27)/b22-13+
InChIKeyMAAFIZUYCDECAD-LPYMAVHISA-N
XLogP2.74
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135421492) is 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is MAAFIZUYCDECAD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-15-5-7-16(8-6-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-3-1-2-4-17(14)29/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27)/b22-13+.
What are the key properties of 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 409.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).