2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine

C16H18F3N5S — CID 171690471

IUPAC2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
SMILESCSc1nccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18F3N5S/c1-25-15-21-6-4-13(22-15)24-9-7-23(8-10-24)11-12-3-2-5-20-14(12)16(17,18)19/h2-6H,7-11H2,1H3
InChIKeySVEXCZMKAHDSDG-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.93
Rot. Bonds4

About 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine

2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 171690471) has the molecular formula C16H18F3N5S and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID171690471
Molecular FormulaC16H18F3N5S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
SMILESCSc1nccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18F3N5S/c1-25-15-21-6-4-13(22-15)24-9-7-23(8-10-24)11-12-3-2-5-20-14(12)16(17,18)19/h2-6H,7-11H2,1H3
InChIKeySVEXCZMKAHDSDG-UHFFFAOYSA-N
XLogP2.93
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine (CID 171690471) is 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine is CSc1nccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is SVEXCZMKAHDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5S/c1-25-15-21-6-4-13(22-15)24-9-7-23(8-10-24)11-12-3-2-5-20-14(12)16(17,18)19/h2-6H,7-11H2,1H3.
What are the key properties of 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 369.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 171690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).