4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine

C23H19FN4S — CID 66829730

IUPAC4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(CC(c2ccccc2-c2cccnc2)c2cccnc2F)n1
InChIInChI=1S/C23H19FN4S/c1-29-23-27-13-10-17(28-23)14-21(20-9-5-12-26-22(20)24)19-8-3-2-7-18(19)16-6-4-11-25-15-16/h2-13,15,21H,14H2,1H3
InChIKeyNPKLVBCRSSAIRD-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.17
Rot. Bonds6

About 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine

4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine (PubChem CID 66829730) has the molecular formula C23H19FN4S and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine
PubChem CID66829730
Molecular FormulaC23H19FN4S
Molecular Weight402.50 g/mol
Exact Mass402.13
IUPAC Name4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(CC(c2ccccc2-c2cccnc2)c2cccnc2F)n1
InChIInChI=1S/C23H19FN4S/c1-29-23-27-13-10-17(28-23)14-21(20-9-5-12-26-22(20)24)19-8-3-2-7-18(19)16-6-4-11-25-15-16/h2-13,15,21H,14H2,1H3
InChIKeyNPKLVBCRSSAIRD-UHFFFAOYSA-N
XLogP5.17
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine (CID 66829730) is 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine is CSc1nccc(CC(c2ccccc2-c2cccnc2)c2cccnc2F)n1.
What is the InChIKey of 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine?
The InChIKey is NPKLVBCRSSAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4S/c1-29-23-27-13-10-17(28-23)14-21(20-9-5-12-26-22(20)24)19-8-3-2-7-18(19)16-6-4-11-25-15-16/h2-13,15,21H,14H2,1H3.
What are the key properties of 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine?
4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine has a molecular weight of 402.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 66829730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).