5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine

C22H16FN3S — CID 23000381

IUPAC5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine
SMILESFc1ccc(-c2cnc(CSc3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C22H16FN3S/c23-18-8-6-16(7-9-18)20-14-25-21(15-27-19-4-2-1-3-5-19)26-22(20)17-10-12-24-13-11-17/h1-14H,15H2
InChIKeyAYUVXKSTUTVAMO-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.64
Rot. Bonds5

About 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine

5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine (PubChem CID 23000381) has the molecular formula C22H16FN3S and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine
PubChem CID23000381
Molecular FormulaC22H16FN3S
Molecular Weight373.46 g/mol
Exact Mass373.10
IUPAC Name5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine
SMILESFc1ccc(-c2cnc(CSc3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C22H16FN3S/c23-18-8-6-16(7-9-18)20-14-25-21(15-27-19-4-2-1-3-5-19)26-22(20)17-10-12-24-13-11-17/h1-14H,15H2
InChIKeyAYUVXKSTUTVAMO-UHFFFAOYSA-N
XLogP5.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine (CID 23000381) is 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine is Fc1ccc(-c2cnc(CSc3ccccc3)nc2-c2ccncc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine?
The InChIKey is AYUVXKSTUTVAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3S/c23-18-8-6-16(7-9-18)20-14-25-21(15-27-19-4-2-1-3-5-19)26-22(20)17-10-12-24-13-11-17/h1-14H,15H2.
What are the key properties of 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine?
5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine has a molecular weight of 373.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine is sourced from PubChem (CID 23000381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).