2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide

C25H28ClN5O2S — CID 1492365

About 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 1492365) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 1492365
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C25H28ClN5O2S/c1-17-13-18(2)28-25(27-17)34-16-24(33)31(14-19-5-7-20(26)8-6-19)15-23(32)29-21-9-11-22(12-10-21)30(3)4/h5-13H,14-16H2,1-4H3,(H,29,32)
• InChIKey: IZPBQVJNAGGZTF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide (CID 1492365) is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide is Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccc(Cl)cc2)n1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is IZPBQVJNAGGZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-17-13-18(2)28-25(27-17)34-16-24(33)31(14-19-5-7-20(26)8-6-19)15-23(32)29-21-9-11-22(12-10-21)30(3)4/h5-13H,14-16H2,1-4H3,(H,29,32).

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

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 498.05 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 1492365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).