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

C20H16F2N2O2S3 — CID 11705082

IUPAC4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(SCc2ccc(F)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C20H16F2N2O2S3/c1-27-20-23-17(28-10-12-2-6-14(21)7-3-12)16(19(25)26)18(24-20)29-11-13-4-8-15(22)9-5-13/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyOGZUTIUZBPHGSH-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.76
Rot. Bonds8

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

4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 11705082) has the molecular formula C20H16F2N2O2S3 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID11705082
Molecular FormulaC20H16F2N2O2S3
Molecular Weight450.56 g/mol
Exact Mass450.03
IUPAC Name4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(SCc2ccc(F)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C20H16F2N2O2S3/c1-27-20-23-17(28-10-12-2-6-14(21)7-3-12)16(19(25)26)18(24-20)29-11-13-4-8-15(22)9-5-13/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyOGZUTIUZBPHGSH-UHFFFAOYSA-N
XLogP5.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 11705082) is 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(SCc2ccc(F)cc2)c(C(=O)O)c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is OGZUTIUZBPHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2S3/c1-27-20-23-17(28-10-12-2-6-14(21)7-3-12)16(19(25)26)18(24-20)29-11-13-4-8-15(22)9-5-13/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 450.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 11705082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).