(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one

C28H22N6O2 — CID 45028638

About (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 45028638) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 45028638
• Molecular Formula: C28H22N6O2
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.18
• IUPAC Name: (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccco1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
• InChI: InChI=1S/C28H22N6O2/c35-25(17-16-24-15-8-18-36-24)20-9-7-14-23(19-20)31-28-33-26(29-21-10-3-1-4-11-21)32-27(34-28)30-22-12-5-2-6-13-22/h1-19H,(H3,29,30,31,32,33,34)/b17-16+
• InChIKey: XSPWDVOYSALMLJ-WUKNDPDISA-N
• XLogP: 6.59
• TPSA: 104.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one (CID 45028638) is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.

What is the InChIKey of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is XSPWDVOYSALMLJ-WUKNDPDISA-N. The full InChI is InChI=1S/C28H22N6O2/c35-25(17-16-24-15-8-18-36-24)20-9-7-14-23(19-20)31-28-33-26(29-21-10-3-1-4-11-21)32-27(34-28)30-22-12-5-2-6-13-22/h1-19H,(H3,29,30,31,32,33,34)/b17-16+.

What are the key properties of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 474.52 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 45028638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).