2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

C23H23IN4O2S — CID 126250893

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126250893) has the molecular formula C23H23IN4O2S and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126250893
• Molecular Formula: C23H23IN4O2S
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.06
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(COc2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)cc2I)cc1
• InChI: InChI=1S/C23H23IN4O2S/c1-15-4-6-18(7-5-15)13-30-21-9-8-19(11-20(21)24)12-25-28-22(29)14-31-23-26-16(2)10-17(3)27-23/h4-12H,13-14H2,1-3H3,(H,28,29)/b25-12-
• InChIKey: HSGKOCFDGXDCEU-ROTLSHHCSA-N
• XLogP: 4.83
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126250893) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)cc2I)cc1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is HSGKOCFDGXDCEU-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H23IN4O2S/c1-15-4-6-18(7-5-15)13-30-21-9-8-19(11-20(21)24)12-25-28-22(29)14-31-23-26-16(2)10-17(3)27-23/h4-12H,13-14H2,1-3H3,(H,28,29)/b25-12-.

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 546.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126250893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).