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

C35H40N4O4S — CID 43821734

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

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43821734) has the molecular formula C35H40N4O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 43821734
• Molecular Formula: C35H40N4O4S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.28
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-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)c(OC)c1
• InChI: InChI=1S/C35H40N4O4S/c1-22(2)27-12-14-28(15-13-27)33(34(41)38-30-17-16-29(42-6)19-31(30)43-7)39(20-26-10-8-23(3)9-11-26)32(40)21-44-35-36-24(4)18-25(5)37-35/h8-19,22,33H,20-21H2,1-7H3,(H,38,41)
• InChIKey: KFRSEMSMFYCWAI-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide (CID 43821734) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-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)c(OC)c1.

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

The InChIKey is KFRSEMSMFYCWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4S/c1-22(2)27-12-14-28(15-13-27)33(34(41)38-30-17-16-29(42-6)19-31(30)43-7)39(20-26-10-8-23(3)9-11-26)32(40)21-44-35-36-24(4)18-25(5)37-35/h8-19,22,33H,20-21H2,1-7H3,(H,38,41).

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

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 612.80 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).