N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide

C22H21N5O4S — CID 136604928

About N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 136604928) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
• PubChem CID: 136604928
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(OC)cc2)n1
• InChI: InChI=1S/C22H21N5O4S/c1-3-14-11-20(28)25-22(23-14)27-19(12-17(26-27)18-5-4-10-32-18)24-21(29)13-31-16-8-6-15(30-2)7-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: UJXOSADYMXXJIR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?

The IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide (CID 136604928) is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?

The canonical SMILES for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide is CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(OC)cc2)n1.

What is the InChIKey of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?

The InChIKey is UJXOSADYMXXJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-3-14-11-20(28)25-22(23-14)27-19(12-17(26-27)18-5-4-10-32-18)24-21(29)13-31-16-8-6-15(30-2)7-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)(H,23,25,28).

What are the key properties of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 136604928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).