2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C21H18IN5O2S — CID 136605734

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

2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605734) has the molecular formula C21H18IN5O2S and a molecular weight of 531.38 g/mol. Its IUPAC name is 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605734
• Molecular Formula: C21H18IN5O2S
• Molecular Weight: 531.38 g/mol
• Exact Mass: 531.02
• IUPAC Name: 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccccc2I)n1
• InChI: InChI=1S/C21H18IN5O2S/c1-12(2)15-11-19(28)25-21(23-15)27-18(10-16(26-27)17-8-5-9-30-17)24-20(29)13-6-3-4-7-14(13)22/h3-12H,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: FFIFCJFEOODKPE-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605734) is 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccccc2I)n1.

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

The InChIKey is FFIFCJFEOODKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN5O2S/c1-12(2)15-11-19(28)25-21(23-15)27-18(10-16(26-27)17-8-5-9-30-17)24-20(29)13-6-3-4-7-14(13)22/h3-12H,1-2H3,(H,24,29)(H,23,25,28).

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

2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 531.38 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).