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

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(-c2cnc(N3CCNCC3)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=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
InChIKeyYAXSNVCRSHTVAW-UHFFFAOYSA-N
MW670.21 g/mol
LogP5.52
Rot. Bonds10

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 NameN-[[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 CID102572547
Molecular FormulaC35H33ClFN7O2S
Molecular Weight670.21 g/mol
Exact Mass669.21
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(2-piperazin-1-ylpyrimidin-5-yl)pyrimidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(-c2cnc(N3CCNCC3)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=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
InChIKeyYAXSNVCRSHTVAW-UHFFFAOYSA-N
XLogP5.52
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).