tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate

C14H21N3O2S — CID 71302839

IUPACtert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-9-4-6-11(10-17)20-12-15-7-5-8-16-12/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyABAJLINFBZZGON-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate

tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate (PubChem CID 71302839) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
PubChem CID71302839
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-9-4-6-11(10-17)20-12-15-7-5-8-16-12/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyABAJLINFBZZGON-UHFFFAOYSA-N
XLogP2.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031863
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate (CID 71302839) is tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Sc2ncccn2)C1.
What is the InChIKey of tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate?
The InChIKey is ABAJLINFBZZGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-9-4-6-11(10-17)20-12-15-7-5-8-16-12/h5,7-8,11H,4,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate?
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 71302839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).