N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide

C33H27N5O2S — CID 137037525

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 137037525) has the molecular formula C33H27N5O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 137037525
• Molecular Formula: C33H27N5O2S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)[nH]c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C33H27N5O2S/c1-22-27(19-23-9-4-2-5-10-23)32(40)36-33(34-22)38-30(21-28(37-38)29-13-8-18-41-29)35-31(39)20-24-14-16-26(17-15-24)25-11-6-3-7-12-25/h2-18,21H,19-20H2,1H3,(H,35,39)(H,34,36,40)
• InChIKey: OXKHXBADOFNBRX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide (CID 137037525) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)[nH]c(=O)c1Cc1ccccc1.

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

The InChIKey is OXKHXBADOFNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2S/c1-22-27(19-23-9-4-2-5-10-23)32(40)36-33(34-22)38-30(21-28(37-38)29-13-8-18-41-29)35-31(39)20-24-14-16-26(17-15-24)25-11-6-3-7-12-25/h2-18,21H,19-20H2,1H3,(H,35,39)(H,34,36,40).

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 557.68 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 137037525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).