tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate

C16H26N4O2S — CID 71648616

IUPACtert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
SMILESCSc1nccc(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19(4)12-7-6-10-20(11-12)13-8-9-17-14(18-13)23-5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKeyXUXGZHAVWJRDBQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate (PubChem CID 71648616) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
PubChem CID71648616
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
SMILESCSc1nccc(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19(4)12-7-6-10-20(11-12)13-8-9-17-14(18-13)23-5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKeyXUXGZHAVWJRDBQ-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328377
ethyl 6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 86777154
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl N-methyl-N-[(3R)-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 165119706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate (CID 71648616) is tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate is CSc1nccc(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate?
The InChIKey is XUXGZHAVWJRDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)19(4)12-7-6-10-20(11-12)13-8-9-17-14(18-13)23-5/h8-9,12H,6-7,10-11H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 338.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 71648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).