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

C33H35ClN4O6S — CID 4161325

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

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 4161325) has the molecular formula C33H35ClN4O6S and a molecular weight of 651.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 4161325
• Molecular Formula: C33H35ClN4O6S
• Molecular Weight: 651.19 g/mol
• Exact Mass: 650.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(Cl)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C33H35ClN4O6S/c1-20-15-21(2)36-33(35-20)45-19-29(39)38(18-22-7-9-24(34)10-8-22)30(32(40)37-25-11-13-26(41-3)14-12-25)23-16-27(42-4)31(44-6)28(17-23)43-5/h7-17,30H,18-19H2,1-6H3,(H,37,40)
• InChIKey: YPRRWKYAEPSNBZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.19
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 4161325) is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(Cl)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is YPRRWKYAEPSNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O6S/c1-20-15-21(2)36-33(35-20)45-19-29(39)38(18-22-7-9-24(34)10-8-22)30(32(40)37-25-11-13-26(41-3)14-12-25)23-16-27(42-4)31(44-6)28(17-23)43-5/h7-17,30H,18-19H2,1-6H3,(H,37,40).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 651.19 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 4161325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).