2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride

C14H16ClFN4S — CID 70691346

IUPAC2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride
SMILESCl.Fc1cccc(Sc2nccc(N3CCNCC3)n2)c1
InChIInChI=1S/C14H15FN4S.ClH/c15-11-2-1-3-12(10-11)20-14-17-5-4-13(18-14)19-8-6-16-7-9-19;/h1-5,10,16H,6-9H2;1H
InChIKeyKSYBCHVZXOQVHD-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.60
Rot. Bonds3

About 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride

2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride (PubChem CID 70691346) has the molecular formula C14H16ClFN4S and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride
PubChem CID70691346
Molecular FormulaC14H16ClFN4S
Molecular Weight326.83 g/mol
Exact Mass326.08
IUPAC Name2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride
SMILESCl.Fc1cccc(Sc2nccc(N3CCNCC3)n2)c1
InChIInChI=1S/C14H15FN4S.ClH/c15-11-2-1-3-12(10-11)20-14-17-5-4-13(18-14)19-8-6-16-7-9-19;/h1-5,10,16H,6-9H2;1H
InChIKeyKSYBCHVZXOQVHD-UHFFFAOYSA-N
XLogP2.60
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride (CID 70691346) is 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride is Cl.Fc1cccc(Sc2nccc(N3CCNCC3)n2)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride?
The InChIKey is KSYBCHVZXOQVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S.ClH/c15-11-2-1-3-12(10-11)20-14-17-5-4-13(18-14)19-8-6-16-7-9-19;/h1-5,10,16H,6-9H2;1H.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride?
2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride has a molecular weight of 326.83 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride is sourced from PubChem (CID 70691346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).