1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

C26H28N6O3 — CID 122310797

About 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122310797) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 122310797
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)nc(C)n3)cc2)cc1
• InChI: InChI=1S/C26H28N6O3/c1-6-34-22-11-7-20(8-12-22)29-26(33)30-21-9-13-23(14-10-21)35-25-15-24(27-19(5)28-25)32-18(4)16(2)17(3)31-32/h7-15H,6H2,1-5H3,(H2,29,30,33)
• InChIKey: JXZWNDIAYJXFBH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 122310797) is 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is CCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)nc(C)n3)cc2)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is JXZWNDIAYJXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-6-34-22-11-7-20(8-12-22)29-26(33)30-21-9-13-23(14-10-21)35-25-15-24(27-19(5)28-25)32-18(4)16(2)17(3)31-32/h7-15H,6H2,1-5H3,(H2,29,30,33).

What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 472.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122310797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).