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

C23H18FN3O2S2 — CID 10906491

IUPAC5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(CSc2ncc(-c3ccc(F)cc3)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C23H18FN3O2S2/c1-31(28,29)20-8-2-16(3-9-20)15-30-23-26-14-21(17-4-6-19(24)7-5-17)22(27-23)18-10-12-25-13-11-18/h2-14H,15H2,1H3
InChIKeyZJMRFUBWMVWXMD-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.04
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine (PubChem CID 10906491) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
PubChem CID10906491
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(CSc2ncc(-c3ccc(F)cc3)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C23H18FN3O2S2/c1-31(28,29)20-8-2-16(3-9-20)15-30-23-26-14-21(17-4-6-19(24)7-5-17)22(27-23)18-10-12-25-13-11-18/h2-14H,15H2,1H3
InChIKeyZJMRFUBWMVWXMD-UHFFFAOYSA-N
XLogP5.04
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine (CID 10906491) is 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine is CS(=O)(=O)c1ccc(CSc2ncc(-c3ccc(F)cc3)c(-c3ccncc3)n2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine?
The InChIKey is ZJMRFUBWMVWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-31(28,29)20-8-2-16(3-9-20)15-30-23-26-14-21(17-4-6-19(24)7-5-17)22(27-23)18-10-12-25-13-11-18/h2-14H,15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine?
5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine has a molecular weight of 451.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine is sourced from PubChem (CID 10906491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).