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

C31H39N5O4S — CID 43822060

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 43822060) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
• PubChem CID: 43822060
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
• SMILES: CCC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC)cc1)C(=O)CSc1nc(C)cc(C)n1
• InChI: InChI=1S/C31H39N5O4S/c1-6-31(4,29(38)34-25-9-11-26(12-10-25)35-15-17-40-18-16-35)36(20-24-7-13-27(39-5)14-8-24)28(37)21-41-30-32-22(2)19-23(3)33-30/h7-14,19H,6,15-18,20-21H2,1-5H3,(H,34,38)
• InChIKey: KEJDBDZLTHHNEG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide (CID 43822060) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide is CCC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC)cc1)C(=O)CSc1nc(C)cc(C)n1.

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

The InChIKey is KEJDBDZLTHHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-6-31(4,29(38)34-25-9-11-26(12-10-25)35-15-17-40-18-16-35)36(20-24-7-13-27(39-5)14-8-24)28(37)21-41-30-32-22(2)19-23(3)33-30/h7-14,19H,6,15-18,20-21H2,1-5H3,(H,34,38).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 577.75 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 43822060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).