tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate

C16H26N4O2S — CID 154830998

IUPACtert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(C)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-11-12(2)17-14(23-6)18-13(11)19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-10H2,1-6H3
InChIKeyPSAVWLTZHVUFGN-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 154830998) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID154830998
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(C)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-11-12(2)17-14(23-6)18-13(11)19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-10H2,1-6H3
InChIKeyPSAVWLTZHVUFGN-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate (CID 154830998) is tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc(C)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is PSAVWLTZHVUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-11-12(2)17-14(23-6)18-13(11)19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-10H2,1-6H3.
What are the key properties of tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 338.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154830998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).