tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

C16H24ClN3O3S — CID 71634761

IUPACtert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(S(=O)CC2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24ClN3O3S/c1-11-9-13(17)19-14(18-11)24(22)10-12-7-5-6-8-20(12)15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyWQLIPKVXSZBNJK-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 71634761) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID71634761
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Nametert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(S(=O)CC2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24ClN3O3S/c1-11-9-13(17)19-14(18-11)24(22)10-12-7-5-6-8-20(12)15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyWQLIPKVXSZBNJK-UHFFFAOYSA-N
XLogP3.34
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631860
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021
tert-butyl (2R)-2-[[(S)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173023
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176655
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (CID 71634761) is tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is Cc1cc(Cl)nc(S(=O)CC2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is WQLIPKVXSZBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-11-9-13(17)19-14(18-11)24(22)10-12-7-5-6-8-20(12)15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 373.91 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71634761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).