1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

C26H26N6O2 — CID 58396292

About 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (PubChem CID 58396292) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• PubChem CID: 58396292
• Molecular Formula: C26H26N6O2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• SMILES: CCc1cccc(NC(=O)Nc2ccc(Oc3ncccc3-c3ncnc(CC)n3)c(C)c2)c1
• InChI: InChI=1S/C26H26N6O2/c1-4-18-8-6-9-19(15-18)30-26(33)31-20-11-12-22(17(3)14-20)34-25-21(10-7-13-27-25)24-29-16-28-23(5-2)32-24/h6-16H,4-5H2,1-3H3,(H2,30,31,33)
• InChIKey: HZBYTCMSDUSIQC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The IUPAC name of 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (CID 58396292) is 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

What is the SMILES notation for 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The canonical SMILES for 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is CCc1cccc(NC(=O)Nc2ccc(Oc3ncccc3-c3ncnc(CC)n3)c(C)c2)c1.

What is the InChIKey of 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The InChIKey is HZBYTCMSDUSIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-4-18-8-6-9-19(15-18)30-26(33)31-20-11-12-22(17(3)14-20)34-25-21(10-7-13-27-25)24-29-16-28-23(5-2)32-24/h6-16H,4-5H2,1-3H3,(H2,30,31,33).

What are the key properties of 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea has a molecular weight of 454.53 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is sourced from PubChem (CID 58396292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).