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

C22H21N5O4S — CID 136605211

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

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide (PubChem CID 136605211) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide
• PubChem CID: 136605211
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide
• SMILES: COc1cccc(OCC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1
• InChI: InChI=1S/C22H21N5O4S/c1-13-14(2)23-22(25-21(13)29)27-19(11-17(26-27)18-8-5-9-32-18)24-20(28)12-31-16-7-4-6-15(10-16)30-3/h4-11H,12H2,1-3H3,(H,24,28)(H,23,25,29)
• InChIKey: NUEPZENHDSKAJI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide (CID 136605211) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide.

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

The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1.

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

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

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

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 136605211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).