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

C23H18FN3O2S2 — CID 11026772

IUPAC4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN3O2S2/c1-31(28,29)20-8-2-16(3-9-20)15-30-23-26-14-21(17-10-12-25-13-11-17)22(27-23)18-4-6-19(24)7-5-18/h2-14H,15H2,1H3
InChIKeyJVXIWGPMQPMDJR-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.04
Rot. Bonds6

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

4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine (PubChem CID 11026772) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
PubChem CID11026772
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN3O2S2/c1-31(28,29)20-8-2-16(3-9-20)15-30-23-26-14-21(17-10-12-25-13-11-17)22(27-23)18-4-6-19(24)7-5-18/h2-14H,15H2,1H3
InChIKeyJVXIWGPMQPMDJR-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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Related Compounds

Mmv-048
CID 53311393
4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine
CID 9845197
4-Methyl-6-[(4-methylphenyl)thio]-2-(2-pyridyl)pyrimidine
CID 2725934
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
4-[4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-imidazol-5-yl]pyridine
CID 9889395
4-{5-(4-Fluoro-phenyl)-2-[2-(4-methanesulfinyl-phenyl)-ethylsulfanyl]-3H-imidazol-4-yl}-pyridine
CID 11004637
3-(2-Methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
5-(4-Methylsulfonylphenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-amine
CID 53311310
3-(6-Methyl-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311392
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
3-(6-Fluoro-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311562
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine (CID 11026772) is 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine is CS(=O)(=O)c1ccc(CSc2ncc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
The InChIKey is JVXIWGPMQPMDJR-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(17-10-12-25-13-11-17)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-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine?
4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-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 4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine is sourced from PubChem (CID 11026772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).