tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate

C15H22ClN3O2S — CID 71303102

IUPACtert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1cnc(SC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C15H22ClN3O2S/c1-10-9-17-13(18-12(10)16)22-11-5-7-19(8-6-11)14(20)21-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyOFXQQSYPKDHPTM-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 71303102) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
PubChem CID71303102
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1cnc(SC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C15H22ClN3O2S/c1-10-9-17-13(18-12(10)16)22-11-5-7-19(8-6-11)14(20)21-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyOFXQQSYPKDHPTM-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 97031973
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate (CID 71303102) is tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate is Cc1cnc(SC2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is OFXQQSYPKDHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-10-9-17-13(18-12(10)16)22-11-5-7-19(8-6-11)14(20)21-15(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 343.88 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 71303102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).