4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C13H19F3N4S — CID 163351857

IUPAC4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCSc1nc(C)c(C)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4S/c1-9-10(2)17-12(21-3)18-11(9)20-6-4-19(5-7-20)8-13(14,15)16/h4-8H2,1-3H3
InChIKeyMWNJITSKLOJXOE-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.50
Rot. Bonds3

About 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 163351857) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID163351857
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC Name4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCSc1nc(C)c(C)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4S/c1-9-10(2)17-12(21-3)18-11(9)20-6-4-19(5-7-20)8-13(14,15)16/h4-8H2,1-3H3
InChIKeyMWNJITSKLOJXOE-UHFFFAOYSA-N
XLogP2.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 163351857) is 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is CSc1nc(C)c(C)c(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is MWNJITSKLOJXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c1-9-10(2)17-12(21-3)18-11(9)20-6-4-19(5-7-20)8-13(14,15)16/h4-8H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 320.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-methylsulfanyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 163351857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).