2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide

C34H38N4O3S — CID 43821499

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43821499) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 43821499
• Molecular Formula: C34H38N4O3S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2ccc(C(C)C)cc2)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C34H38N4O3S/c1-22(2)27-11-13-28(14-12-27)32(33(40)37-29-15-17-30(41-6)18-16-29)38(20-26-9-7-23(3)8-10-26)31(39)21-42-34-35-24(4)19-25(5)36-34/h7-19,22,32H,20-21H2,1-6H3,(H,37,40)
• InChIKey: CBRLFFUWOQGTNO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide (CID 43821499) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(C(C)C)cc2)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is CBRLFFUWOQGTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-22(2)27-11-13-28(14-12-27)32(33(40)37-29-15-17-30(41-6)18-16-29)38(20-26-9-7-23(3)8-10-26)31(39)21-42-34-35-24(4)19-25(5)36-34/h7-19,22,32H,20-21H2,1-6H3,(H,37,40).

What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide?

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 582.77 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43821499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).