2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

C28H32N4O3S — CID 126243724

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (PubChem CID 126243724) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
• PubChem CID: 126243724
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
• SMILES: C=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OCC)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H32N4O3S/c1-6-8-24-14-23(16-29-32-26(33)18-36-28-30-20(4)13-21(5)31-28)15-25(34-7-2)27(24)35-17-22-11-9-19(3)10-12-22/h6,9-16H,1,7-8,17-18H2,2-5H3,(H,32,33)/b29-16-
• InChIKey: VDCHKJJKMLXDQA-MWLSYYOVSA-N
• XLogP: 5.35
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (CID 126243724) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is C=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OCC)c1OCc1ccc(C)cc1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?

The InChIKey is VDCHKJJKMLXDQA-MWLSYYOVSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-6-8-24-14-23(16-29-32-26(33)18-36-28-30-20(4)13-21(5)31-28)15-25(34-7-2)27(24)35-17-22-11-9-19(3)10-12-22/h6,9-16H,1,7-8,17-18H2,2-5H3,(H,32,33)/b29-16-.

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide has a molecular weight of 504.66 g/mol, XLogP of 5.35, 12 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-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126243724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).