tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate

C16H25ClN4O2S — CID 71648561

IUPACtert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H25ClN4O2S/c1-16(2,3)23-15(22)21-8-6-7-11(10-21)20(4)13-9-12(17)18-14(19-13)24-5/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyAOHJHFGIFADLKH-NSHDSACASA-N
MW372.92 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 71648561) has the molecular formula C16H25ClN4O2S and a molecular weight of 372.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
PubChem CID71648561
Molecular FormulaC16H25ClN4O2S
Molecular Weight372.92 g/mol
Exact Mass372.14
IUPAC Nametert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H25ClN4O2S/c1-16(2,3)23-15(22)21-8-6-7-11(10-21)20(4)13-9-12(17)18-14(19-13)24-5/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyAOHJHFGIFADLKH-NSHDSACASA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 133419762
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
methyl 2,4-dimethyl-6-[methyl-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 163389430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate (CID 71648561) is tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate is CSc1nc(Cl)cc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is AOHJHFGIFADLKH-NSHDSACASA-N. The full InChI is InChI=1S/C16H25ClN4O2S/c1-16(2,3)23-15(22)21-8-6-7-11(10-21)20(4)13-9-12(17)18-14(19-13)24-5/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 372.92 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71648561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).