tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate

C20H26N4O2S — CID 141426246

IUPACtert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Sc2ncccn2)c1
InChIInChI=1S/C20H26N4O2S/c1-15-6-7-16(17(14-15)27-18-21-8-5-9-22-18)23-10-12-24(13-11-23)19(25)26-20(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyNPWVBTWTVWXCRQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate (PubChem CID 141426246) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
PubChem CID141426246
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Sc2ncccn2)c1
InChIInChI=1S/C20H26N4O2S/c1-15-6-7-16(17(14-15)27-18-21-8-5-9-22-18)23-10-12-24(13-11-23)19(25)26-20(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKeyNPWVBTWTVWXCRQ-UHFFFAOYSA-N
XLogP3.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
CID 141426253
tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
CID 11595437
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate (CID 141426246) is tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Sc2ncccn2)c1.
What is the InChIKey of tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate?
The InChIKey is NPWVBTWTVWXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15-6-7-16(17(14-15)27-18-21-8-5-9-22-18)23-10-12-24(13-11-23)19(25)26-20(2,3)4/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 141426246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).