N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

C35H40N4O7S — CID 43821739

About N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43821739) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 43821739
• Molecular Formula: C35H40N4O7S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.26
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1
• InChI: InChI=1S/C35H40N4O7S/c1-21-9-11-24(12-10-21)19-39(31(40)20-47-35-36-22(2)15-23(3)37-35)32(25-16-29(44-6)33(46-8)30(17-25)45-7)34(41)38-27-14-13-26(42-4)18-28(27)43-5/h9-18,32H,19-20H2,1-8H3,(H,38,41)
• InChIKey: PUIPNOWVNJLEGN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43821739) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)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-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is PUIPNOWVNJLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-21-9-11-24(12-10-21)19-39(31(40)20-47-35-36-22(2)15-23(3)37-35)32(25-16-29(44-6)33(46-8)30(17-25)45-7)34(41)38-27-14-13-26(42-4)18-28(27)43-5/h9-18,32H,19-20H2,1-8H3,(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-(3,4,5-trimethoxyphenyl)acetamide?

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 660.79 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43821739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).