2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C28H27IN4O3S — CID 126238865

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126238865) has the molecular formula C28H27IN4O3S and a molecular weight of 626.52 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 126238865
• Molecular Formula: C28H27IN4O3S
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.08
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H27IN4O3S/c1-4-35-25-14-20(15-30-33-26(34)17-37-28-31-18(2)12-19(3)32-28)13-24(29)27(25)36-16-22-10-7-9-21-8-5-6-11-23(21)22/h5-15H,4,16-17H2,1-3H3,(H,33,34)/b30-15-
• InChIKey: BDONVOOUUDEBQK-MNDYBZJGSA-N
• XLogP: 6.07
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 126238865) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is BDONVOOUUDEBQK-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H27IN4O3S/c1-4-35-25-14-20(15-30-33-26(34)17-37-28-31-18(2)12-19(3)32-28)13-24(29)27(25)36-16-22-10-7-9-21-8-5-6-11-23(21)22/h5-15H,4,16-17H2,1-3H3,(H,33,34)/b30-15-.

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 626.52 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).