tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate

C14H22N4O4S — CID 168896507

IUPACtert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(S(C)(=O)=O)nc2)CC1
InChIInChI=1S/C14H22N4O4S/c1-14(2,3)22-13(19)18-7-5-17(6-8-18)11-9-15-12(16-10-11)23(4,20)21/h9-10H,5-8H2,1-4H3
InChIKeyOEVPWBVEEOZZTE-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.94
Rot. Bonds2

About tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate (PubChem CID 168896507) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
PubChem CID168896507
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Nametert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(S(C)(=O)=O)nc2)CC1
InChIInChI=1S/C14H22N4O4S/c1-14(2,3)22-13(19)18-7-5-17(6-8-18)11-9-15-12(16-10-11)23(4,20)21/h9-10H,5-8H2,1-4H3
InChIKeyOEVPWBVEEOZZTE-UHFFFAOYSA-N
XLogP0.94
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155345447
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 170316305
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate (CID 168896507) is tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(S(C)(=O)=O)nc2)CC1.
What is the InChIKey of tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate?
The InChIKey is OEVPWBVEEOZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-14(2,3)22-13(19)18-7-5-17(6-8-18)11-9-15-12(16-10-11)23(4,20)21/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 168896507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).