tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate

C15H23N3O2S — CID 134838902

IUPACtert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate
SMILESCSc1nccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-6-11(7-10-18)12-5-8-16-13(17-12)21-4/h5,8,11H,6-7,9-10H2,1-4H3
InChIKeyGROJQMDSMMFYIF-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 134838902) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID134838902
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate
SMILESCSc1nccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-6-11(7-10-18)12-5-8-16-13(17-12)21-4/h5,8,11H,6-7,9-10H2,1-4H3
InChIKeyGROJQMDSMMFYIF-UHFFFAOYSA-N
XLogP3.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate (CID 134838902) is tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate is CSc1nccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is GROJQMDSMMFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-6-11(7-10-18)12-5-8-16-13(17-12)21-4/h5,8,11H,6-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 309.44 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 134838902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).