tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate

C15H22ClN3O3S — CID 71630449

IUPACtert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-6-4-11(5-7-19)9-23(21)13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3
InChIKeyBUFQNSUYRHXNGE-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 71630449) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID71630449
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Nametert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-6-4-11(5-7-19)9-23(21)13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3
InChIKeyBUFQNSUYRHXNGE-UHFFFAOYSA-N
XLogP2.88
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[[(R)-1,3-thiazol-2-ylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171550
tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate (CID 71630449) is tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)c2cc(Cl)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is BUFQNSUYRHXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-6-4-11(5-7-19)9-23(21)13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).