4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid

C21H19FN2O2S3 — CID 11583160

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(SCc2ccc(C)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN2O2S3/c1-13-3-5-14(6-4-13)11-28-18-17(20(25)26)19(24-21(23-18)27-2)29-12-15-7-9-16(22)10-8-15/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyKUYZEMMTWPKWAY-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.93
Rot. Bonds8

About 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 11583160) has the molecular formula C21H19FN2O2S3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID11583160
Molecular FormulaC21H19FN2O2S3
Molecular Weight446.59 g/mol
Exact Mass446.06
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(SCc2ccc(C)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN2O2S3/c1-13-3-5-14(6-4-13)11-28-18-17(20(25)26)19(24-21(23-18)27-2)29-12-15-7-9-16(22)10-8-15/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyKUYZEMMTWPKWAY-UHFFFAOYSA-N
XLogP5.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 11583160) is 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(SCc2ccc(C)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is KUYZEMMTWPKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S3/c1-13-3-5-14(6-4-13)11-28-18-17(20(25)26)19(24-21(23-18)27-2)29-12-15-7-9-16(22)10-8-15/h3-10H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 446.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 11583160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).