N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide

C35H33ClFN7O2S — CID 102572547

About N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide

N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide (PubChem CID 102572547) has the molecular formula C35H33ClFN7O2S and a molecular weight of 670.21 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide
• PubChem CID: 102572547
• Molecular Formula: C35H33ClFN7O2S
• Molecular Weight: 670.21 g/mol
• Exact Mass: 669.21
• IUPAC Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide
• SMILES: CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(-c2cnc(N3CCNCC3)nc2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C35H33ClFN7O2S/c1-42(20-24-2-6-26(7-3-24)27-8-10-29(36)11-9-27)32(45)22-44-21-31(28-18-39-34(40-19-28)43-16-14-38-15-17-43)33(46)41-35(44)47-23-25-4-12-30(37)13-5-25/h2-13,18-19,21,38H,14-17,20,22-23H2,1H3
• InChIKey: YAXSNVCRSHTVAW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.21
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide?

The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide (CID 102572547) is N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide.

What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide?

The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide is CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(-c2cnc(N3CCNCC3)nc2)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide?

The InChIKey is YAXSNVCRSHTVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN7O2S/c1-42(20-24-2-6-26(7-3-24)27-8-10-29(36)11-9-27)32(45)22-44-21-31(28-18-39-34(40-19-28)43-16-14-38-15-17-43)33(46)41-35(44)47-23-25-4-12-30(37)13-5-25/h2-13,18-19,21,38H,14-17,20,22-23H2,1H3.

What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide?

N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide has a molecular weight of 670.21 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 102572547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).