4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine

C15H16ClFN4S — CID 1484532

IUPAC4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C15H16ClFN4S/c1-22-15-18-13(16)10-14(19-15)21-8-6-20(7-9-21)12-4-2-11(17)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPKQXBNLYHBLVGS-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.32
Rot. Bonds3

About 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine

4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 1484532) has the molecular formula C15H16ClFN4S and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID1484532
Molecular FormulaC15H16ClFN4S
Molecular Weight338.84 g/mol
Exact Mass338.08
IUPAC Name4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C15H16ClFN4S/c1-22-15-18-13(16)10-14(19-15)21-8-6-20(7-9-21)12-4-2-11(17)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPKQXBNLYHBLVGS-UHFFFAOYSA-N
XLogP3.32
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 1484532) is 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is PKQXBNLYHBLVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4S/c1-22-15-18-13(16)10-14(19-15)21-8-6-20(7-9-21)12-4-2-11(17)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine?
4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 338.84 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 1484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).