2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C20H16BrN5O3S — CID 136636632

About 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136636632) has the molecular formula C20H16BrN5O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136636632
• Molecular Formula: C20H16BrN5O3S
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.02
• IUPAC Name: 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: COc1ccc(Br)c(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)c1
• InChI: InChI=1S/C20H16BrN5O3S/c1-11-8-18(27)24-20(22-11)26-17(10-15(25-26)16-4-3-7-30-16)23-19(28)13-9-12(29-2)5-6-14(13)21/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
• InChIKey: VMIDUYOUZQIZHV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The IUPAC name of 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136636632) is 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

What is the SMILES notation for 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is COc1ccc(Br)c(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)c1.

What is the InChIKey of 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The InChIKey is VMIDUYOUZQIZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3S/c1-11-8-18(27)24-20(22-11)26-17(10-15(25-26)16-4-3-7-30-16)23-19(28)13-9-12(29-2)5-6-14(13)21/h3-10H,1-2H3,(H,23,28)(H,22,24,27).

What are the key properties of 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 486.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136636632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).