2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C26H23FN4O2S — CID 126237927

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 126237927) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• PubChem CID: 126237927
• Molecular Formula: C26H23FN4O2S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N/N=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)n1
• InChI: InChI=1S/C26H23FN4O2S/c1-17-13-18(2)30-26(29-17)34-16-25(32)31-28-14-23-22-6-4-3-5-20(22)9-12-24(23)33-15-19-7-10-21(27)11-8-19/h3-14H,15-16H2,1-2H3,(H,31,32)/b28-14-
• InChIKey: LYEJHMDGLOFJBF-MUXKCCDJSA-N
• XLogP: 5.21
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 126237927) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2c(OCc3ccc(F)cc3)ccc3ccccc23)n1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The InChIKey is LYEJHMDGLOFJBF-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-17-13-18(2)30-26(29-17)34-16-25(32)31-28-14-23-22-6-4-3-5-20(22)9-12-24(23)33-15-19-7-10-21(27)11-8-19/h3-14H,15-16H2,1-2H3,(H,31,32)/b28-14-.

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 474.56 g/mol, XLogP of 5.21, 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)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 126237927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).