1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea

C28H26ClN7O2 — CID 162645932

About 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea

1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea (PubChem CID 162645932) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
• PubChem CID: 162645932
• Molecular Formula: C28H26ClN7O2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2nc(/C=C/c3ccccc3)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C28H26ClN7O2/c29-21-10-12-22(13-11-21)31-28(37)32-24-8-4-7-23(19-24)30-26-33-25(14-9-20-5-2-1-3-6-20)34-27(35-26)36-15-17-38-18-16-36/h1-14,19H,15-18H2,(H2,31,32,37)(H,30,33,34,35)/b14-9+
• InChIKey: NIXLRJFSGVRJDB-NTEUORMPSA-N
• XLogP: 5.92
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea (CID 162645932) is 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2nc(/C=C/c3ccccc3)nc(N3CCOCC3)n2)c1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?

The InChIKey is NIXLRJFSGVRJDB-NTEUORMPSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c29-21-10-12-22(13-11-21)31-28(37)32-24-8-4-7-23(19-24)30-26-33-25(14-9-20-5-2-1-3-6-20)34-27(35-26)36-15-17-38-18-16-36/h1-14,19H,15-18H2,(H2,31,32,37)(H,30,33,34,35)/b14-9+.

What are the key properties of 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?

1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea has a molecular weight of 528.02 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 162645932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).