2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C20H24F2N4OS — CID 38711698

About 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 38711698) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 38711698
• Molecular Formula: C20H24F2N4OS
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.16
• IUPAC Name: 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(N2CCN(C(=O)CSc3ccc(F)c(F)c3)CC2)nc(C(C)C)n1
• InChI: InChI=1S/C20H24F2N4OS/c1-13(2)20-23-14(3)10-18(24-20)25-6-8-26(9-7-25)19(27)12-28-15-4-5-16(21)17(22)11-15/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: NJQHZEFRCWKLGI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 38711698) is 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)CSc3ccc(F)c(F)c3)CC2)nc(C(C)C)n1.

What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is NJQHZEFRCWKLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-13(2)20-23-14(3)10-18(24-20)25-6-8-26(9-7-25)19(27)12-28-15-4-5-16(21)17(22)11-15/h4-5,10-11,13H,6-9,12H2,1-3H3.

What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?

2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 406.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)sulfanyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).