tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate

C15H22F2N4O2S — CID 155941355

IUPACtert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc(C(F)F)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22F2N4O2S/c1-15(2,3)23-14(22)21-7-5-20(6-8-21)11-9-10(12(16)17)18-13(19-11)24-4/h9,12H,5-8H2,1-4H3
InChIKeyWIILGSSHJHZSPP-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155941355) has the molecular formula C15H22F2N4O2S and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155941355
Molecular FormulaC15H22F2N4O2S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Nametert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc(C(F)F)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22F2N4O2S/c1-15(2,3)23-14(22)21-7-5-20(6-8-21)11-9-10(12(16)17)18-13(19-11)24-4/h9,12H,5-8H2,1-4H3
InChIKeyWIILGSSHJHZSPP-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate (CID 155941355) is tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc(C(F)F)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WIILGSSHJHZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O2S/c1-15(2,3)23-14(22)21-7-5-20(6-8-21)11-9-10(12(16)17)18-13(19-11)24-4/h9,12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155941355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).