2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C21H19BrF3N7O2 — CID 56656152

IUPAC2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H19BrF3N7O2/c22-15-3-1-2-14(12-15)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-16-4-6-17(7-5-16)34-21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31)/b26-13+
InChIKeyPPMLJPVLZVNPGJ-LGJNPRDNSA-N
MW538.33 g/mol
LogP4.56
Rot. Bonds7

About 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 56656152) has the molecular formula C21H19BrF3N7O2 and a molecular weight of 538.33 g/mol. Its IUPAC name is 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID56656152
Molecular FormulaC21H19BrF3N7O2
Molecular Weight538.33 g/mol
Exact Mass537.07
IUPAC Name2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H19BrF3N7O2/c22-15-3-1-2-14(12-15)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-16-4-6-17(7-5-16)34-21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31)/b26-13+
InChIKeyPPMLJPVLZVNPGJ-LGJNPRDNSA-N
XLogP4.56
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 56656152) is 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)Oc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PPMLJPVLZVNPGJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H19BrF3N7O2/c22-15-3-1-2-14(12-15)13-26-31-19-28-18(29-20(30-19)32-8-10-33-11-9-32)27-16-4-6-17(7-5-16)34-21(23,24)25/h1-7,12-13H,8-11H2,(H2,27,28,29,30,31)/b26-13+.
What are the key properties of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 538.33 g/mol, XLogP of 4.56, 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-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56656152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).