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

C19H20FN7O2 — CID 135500082

IUPAC4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O
InChIInChI=1S/C19H20FN7O2/c1-27(2)19-24-17(22-14-7-5-13(20)6-8-14)23-18(25-19)26-21-11-12-4-9-15(28)16(10-12)29-3/h4-11,28H,1-3H3,(H2,22,23,24,25,26)/b21-11+
InChIKeyPWXUGSUWJKXQEJ-SRZZPIQSSA-N
MW397.41 g/mol
LogP2.98
Rot. Bonds7

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

4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135500082) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135500082
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O
InChIInChI=1S/C19H20FN7O2/c1-27(2)19-24-17(22-14-7-5-13(20)6-8-14)23-18(25-19)26-21-11-12-4-9-15(28)16(10-12)29-3/h4-11,28H,1-3H3,(H2,22,23,24,25,26)/b21-11+
InChIKeyPWXUGSUWJKXQEJ-SRZZPIQSSA-N
XLogP2.98
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 135500082) is 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O.
What is the InChIKey of 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is PWXUGSUWJKXQEJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20FN7O2/c1-27(2)19-24-17(22-14-7-5-13(20)6-8-14)23-18(25-19)26-21-11-12-4-9-15(28)16(10-12)29-3/h4-11,28H,1-3H3,(H2,22,23,24,25,26)/b21-11+.
What are the key properties of 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 397.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).