N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C22H20ClN3O3S — CID 135413713

About N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135413713) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135413713
• Molecular Formula: C22H20ClN3O3S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.09
• IUPAC Name: N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H20ClN3O3S/c1-13-18(11-16-5-3-4-6-19(16)23)21(29)26-22(24-13)30-12-20(28)25-17-9-7-15(8-10-17)14(2)27/h3-10H,11-12H2,1-2H3,(H,25,28)(H,24,26,29)
• InChIKey: ZAOBEZIBDDSKHW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135413713) is N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is ZAOBEZIBDDSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13-18(11-16-5-3-4-6-19(16)23)21(29)26-22(24-13)30-12-20(28)25-17-9-7-15(8-10-17)14(2)27/h3-10H,11-12H2,1-2H3,(H,25,28)(H,24,26,29).

What are the key properties of N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 441.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135413713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).