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

C20H21ClFN7O2 — CID 136611933

IUPAC4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H20FN7O2.ClH/c21-15-3-5-16(6-4-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-1-7-17(29)8-2-14;/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27);1H/b22-13+;
InChIKeyJVCMDZHSTUWRBJ-PNAHYYPNSA-N
MW445.89 g/mol
LogP3.16
Rot. Bonds6

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

4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride (PubChem CID 136611933) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
PubChem CID136611933
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC Name4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H20FN7O2.ClH/c21-15-3-5-16(6-4-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-1-7-17(29)8-2-14;/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27);1H/b22-13+;
InChIKeyJVCMDZHSTUWRBJ-PNAHYYPNSA-N
XLogP3.16
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 53.16
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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Related Compounds

4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962052
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 175653154
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
4-[[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3106803
4-N-(4-methylphenyl)-6-morpholin-4-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 153389162
4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135905107
2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98078340
2-N-[(Z)-(3-fluorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
CID 6075670

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride?
The IUPAC name of 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride (CID 136611933) is 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride?
The canonical SMILES for 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride is Cl.Oc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride?
The InChIKey is JVCMDZHSTUWRBJ-PNAHYYPNSA-N. The full InChI is InChI=1S/C20H20FN7O2.ClH/c21-15-3-5-16(6-4-15)23-18-24-19(26-20(25-18)28-9-11-30-12-10-28)27-22-13-14-1-7-17(29)8-2-14;/h1-8,13,29H,9-12H2,(H2,23,24,25,26,27);1H/b22-13+;.
What are the key properties of 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride?
4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride has a molecular weight of 445.89 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride is sourced from PubChem (CID 136611933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).