2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

C23H22I2N4O3S — CID 126238852

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126238852) has the molecular formula C23H22I2N4O3S and a molecular weight of 688.33 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126238852
• Molecular Formula: C23H22I2N4O3S
• Molecular Weight: 688.33 g/mol
• Exact Mass: 687.95
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C23H22I2N4O3S/c1-14-8-15(2)28-23(27-14)33-13-21(30)29-26-11-17-9-19(25)22(20(10-17)31-3)32-12-16-4-6-18(24)7-5-16/h4-11H,12-13H2,1-3H3,(H,29,30)/b26-11-
• InChIKey: AZZLWOSRNZPJJR-RAWMCFOBSA-N
• XLogP: 5.13
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.33
LogP ≤ 5	5.13
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-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 126238852) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCc1ccc(I)cc1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is AZZLWOSRNZPJJR-RAWMCFOBSA-N. The full InChI is InChI=1S/C23H22I2N4O3S/c1-14-8-15(2)28-23(27-14)33-13-21(30)29-26-11-17-9-19(25)22(20(10-17)31-3)32-12-16-4-6-18(24)7-5-16/h4-11H,12-13H2,1-3H3,(H,29,30)/b26-11-.

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 688.33 g/mol, XLogP of 5.13, 9 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-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126238852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).