tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate

C16H24ClN3O2S2 — CID 97031836

IUPACtert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(SC[C@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24ClN3O2S2/c1-16(2,3)22-15(21)20-8-6-5-7-11(20)10-24-13-9-12(17)18-14(19-13)23-4/h9,11H,5-8,10H2,1-4H3/t11-/m1/s1
InChIKeyUFBVDQJHEHOZDO-LLVKDONJSA-N
MW389.97 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 97031836) has the molecular formula C16H24ClN3O2S2 and a molecular weight of 389.97 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID97031836
Molecular FormulaC16H24ClN3O2S2
Molecular Weight389.97 g/mol
Exact Mass389.10
IUPAC Nametert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCSc1nc(Cl)cc(SC[C@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24ClN3O2S2/c1-16(2,3)22-15(21)20-8-6-5-7-11(20)10-24-13-9-12(17)18-14(19-13)23-4/h9,11H,5-8,10H2,1-4H3/t11-/m1/s1
InChIKeyUFBVDQJHEHOZDO-LLVKDONJSA-N
XLogP4.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 97031973
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 97031836) is tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate is CSc1nc(Cl)cc(SC[C@H]2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is UFBVDQJHEHOZDO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24ClN3O2S2/c1-16(2,3)22-15(21)20-8-6-5-7-11(20)10-24-13-9-12(17)18-14(19-13)23-4/h9,11H,5-8,10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 389.97 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97031836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).