tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate

C15H24N4O2S — CID 122528773

IUPACtert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCSc1cc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H24N4O2S/c1-11-10-12(22-5)17-13(16-11)18-6-8-19(9-7-18)14(20)21-15(2,3)4/h10H,6-9H2,1-5H3
InChIKeyLLYPJDMJMCQQNL-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 122528773) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID122528773
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCSc1cc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H24N4O2S/c1-11-10-12(22-5)17-13(16-11)18-6-8-19(9-7-18)14(20)21-15(2,3)4/h10H,6-9H2,1-5H3
InChIKeyLLYPJDMJMCQQNL-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate (CID 122528773) is tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate is CSc1cc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is LLYPJDMJMCQQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11-10-12(22-5)17-13(16-11)18-6-8-19(9-7-18)14(20)21-15(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-6-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 122528773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).