2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C25H25ClFN5O2S — CID 3390586

About 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3390586) has the molecular formula C25H25ClFN5O2S and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 3390586
• Molecular Formula: C25H25ClFN5O2S
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccc(F)cc3)n2)CCN1C(=O)c1ccccc1
• InChI: InChI=1S/C25H25ClFN5O2S/c1-17-15-31(11-12-32(17)24(34)19-5-3-2-4-6-19)22-13-21(26)29-25(30-22)35-16-23(33)28-14-18-7-9-20(27)10-8-18/h2-10,13,17H,11-12,14-16H2,1H3,(H,28,33)
• InChIKey: OKFOPDALAAWEGQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 3390586) is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccc(F)cc3)n2)CCN1C(=O)c1ccccc1.

What is the InChIKey of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is OKFOPDALAAWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S/c1-17-15-31(11-12-32(17)24(34)19-5-3-2-4-6-19)22-13-21(26)29-25(30-22)35-16-23(33)28-14-18-7-9-20(27)10-8-18/h2-10,13,17H,11-12,14-16H2,1H3,(H,28,33).

What are the key properties of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 514.03 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3390586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).