2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C23H19F2N5O2S — CID 122312837

About 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122312837) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
• PubChem CID: 122312837
• Molecular Formula: C23H19F2N5O2S
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.12
• IUPAC Name: 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
• SMILES: Cc1nc(Oc2ccc(NC(=O)c3ccccc3SC(F)F)cc2)cc(-n2ccnc2C)n1
• InChI: InChI=1S/C23H19F2N5O2S/c1-14-27-20(30-12-11-26-15(30)2)13-21(28-14)32-17-9-7-16(8-10-17)29-22(31)18-5-3-4-6-19(18)33-23(24)25/h3-13,23H,1-2H3,(H,29,31)
• InChIKey: DREYDGXRTCYGPH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 122312837) is 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccccc3SC(F)F)cc2)cc(-n2ccnc2C)n1.

What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The InChIKey is DREYDGXRTCYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c1-14-27-20(30-12-11-26-15(30)2)13-21(28-14)32-17-9-7-16(8-10-17)29-22(31)18-5-3-4-6-19(18)33-23(24)25/h3-13,23H,1-2H3,(H,29,31).

What are the key properties of 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 467.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122312837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).