4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine

C17H20F3N5S — CID 171337761

IUPAC4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
SMILESCSc1nc(C)cc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H20F3N5S/c1-12-10-14(23-16(22-12)26-2)25-8-6-24(7-9-25)11-13-4-3-5-21-15(13)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3
InChIKeyICKYHNBHGDDDLB-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.24
Rot. Bonds4

About 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine

4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 171337761) has the molecular formula C17H20F3N5S and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID171337761
Molecular FormulaC17H20F3N5S
Molecular Weight383.44 g/mol
Exact Mass383.14
IUPAC Name4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
SMILESCSc1nc(C)cc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H20F3N5S/c1-12-10-14(23-16(22-12)26-2)25-8-6-24(7-9-25)11-13-4-3-5-21-15(13)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3
InChIKeyICKYHNBHGDDDLB-UHFFFAOYSA-N
XLogP3.24
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine (CID 171337761) is 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine is CSc1nc(C)cc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is ICKYHNBHGDDDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5S/c1-12-10-14(23-16(22-12)26-2)25-8-6-24(7-9-25)11-13-4-3-5-21-15(13)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine?
4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 383.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 171337761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).