2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol

C26H22N6O2 — CID 135579645

IUPAC2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3nc4ccccc4o3)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C26H22N6O2/c1-32(2)18-14-11-17(12-15-18)13-16-23-28-24(19-7-3-5-9-21(19)33)30-25(29-23)31-26-27-20-8-4-6-10-22(20)34-26/h3-16,33H,1-2H3,(H,27,28,29,30,31)/b16-13+
InChIKeyHGZJYGMMWHYTRZ-DTQAZKPQSA-N
MW450.50 g/mol
LogP5.37
Rot. Bonds6

About 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol

2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol (PubChem CID 135579645) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol
PubChem CID135579645
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3nc4ccccc4o3)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C26H22N6O2/c1-32(2)18-14-11-17(12-15-18)13-16-23-28-24(19-7-3-5-9-21(19)33)30-25(29-23)31-26-27-20-8-4-6-10-22(20)34-26/h3-16,33H,1-2H3,(H,27,28,29,30,31)/b16-13+
InChIKeyHGZJYGMMWHYTRZ-DTQAZKPQSA-N
XLogP5.37
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol (CID 135579645) is 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol is CN(C)c1ccc(/C=C/c2nc(Nc3nc4ccccc4o3)nc(-c3ccccc3O)n2)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is HGZJYGMMWHYTRZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-32(2)18-14-11-17(12-15-18)13-16-23-28-24(19-7-3-5-9-21(19)33)30-25(29-23)31-26-27-20-8-4-6-10-22(20)34-26/h3-16,33H,1-2H3,(H,27,28,29,30,31)/b16-13+.
What are the key properties of 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol?
2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 450.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 135579645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).