4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine

C23H18FN3OS2 — CID 10961075

IUPAC4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
SMILESCS(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN3OS2/c1-30(28)20-8-2-16(3-9-20)15-29-23-26-14-21(17-10-12-25-13-11-17)22(27-23)18-4-6-19(24)7-5-18/h2-14H,15H2,1H3
InChIKeyJYLXRBYSIRVXBG-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.37
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine

4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine (PubChem CID 10961075) has the molecular formula C23H18FN3OS2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
PubChem CID10961075
Molecular FormulaC23H18FN3OS2
Molecular Weight435.55 g/mol
Exact Mass435.09
IUPAC Name4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
SMILESCS(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN3OS2/c1-30(28)20-8-2-16(3-9-20)15-29-23-26-14-21(17-10-12-25-13-11-17)22(27-23)18-4-6-19(24)7-5-18/h2-14H,15H2,1H3
InChIKeyJYLXRBYSIRVXBG-UHFFFAOYSA-N
XLogP5.37
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine (CID 10961075) is 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine is CS(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The InChIKey is JYLXRBYSIRVXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3OS2/c1-30(28)20-8-2-16(3-9-20)15-29-23-26-14-21(17-10-12-25-13-11-17)22(27-23)18-4-6-19(24)7-5-18/h2-14H,15H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine has a molecular weight of 435.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine is sourced from PubChem (CID 10961075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).