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

C33H36N4O5S — CID 43821785

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

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide (PubChem CID 43821785) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide
• PubChem CID: 43821785
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(OC)cc2OC)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C33H36N4O5S/c1-21-7-11-25(12-8-21)31(32(39)36-28-16-15-27(41-5)18-29(28)42-6)37(19-24-9-13-26(40-4)14-10-24)30(38)20-43-33-34-22(2)17-23(3)35-33/h7-18,31H,19-20H2,1-6H3,(H,36,39)
• InChIKey: AKXXKVBWMXMGOE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide (CID 43821785) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide is COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(OC)cc2OC)c2ccc(C)cc2)cc1.

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

The InChIKey is AKXXKVBWMXMGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-21-7-11-25(12-8-21)31(32(39)36-28-16-15-27(41-5)18-29(28)42-6)37(19-24-9-13-26(40-4)14-10-24)30(38)20-43-33-34-22(2)17-23(3)35-33/h7-18,31H,19-20H2,1-6H3,(H,36,39).

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

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide has a molecular weight of 600.74 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 43821785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).