2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

C34H37N5O3S — CID 43822023

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (PubChem CID 43822023) has the molecular formula C34H37N5O3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• PubChem CID: 43822023
• Molecular Formula: C34H37N5O3S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.26
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2C)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C34H37N5O3S/c1-24-9-7-8-12-28(24)22-39(31(40)23-43-34-35-25(2)21-26(3)36-34)32(27-10-5-4-6-11-27)33(41)37-29-13-15-30(16-14-29)38-17-19-42-20-18-38/h4-16,21,32H,17-20,22-23H2,1-3H3,(H,37,41)
• InChIKey: NHAIMBYYMUUCIH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (CID 43822023) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2C)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)n1.

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

The InChIKey is NHAIMBYYMUUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3S/c1-24-9-7-8-12-28(24)22-39(31(40)23-43-34-35-25(2)21-26(3)36-34)32(27-10-5-4-6-11-27)33(41)37-29-13-15-30(16-14-29)38-17-19-42-20-18-38/h4-16,21,32H,17-20,22-23H2,1-3H3,(H,37,41).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide has a molecular weight of 595.77 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is sourced from PubChem (CID 43822023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).