2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

C21H29N5O2S — CID 122343717

IUPAC2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c(C)c1
InChIInChI=1S/C21H29N5O2S/c1-16-14-17(2)20(18(3)15-16)29(27,28)26-12-10-24(11-13-26)19-6-7-22-21(23-19)25-8-4-5-9-25/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyAZEKZOSIVYIKTJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.51
Rot. Bonds4

About 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine

2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122343717) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122343717
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c(C)c1
InChIInChI=1S/C21H29N5O2S/c1-16-14-17(2)20(18(3)15-16)29(27,28)26-12-10-24(11-13-26)19-6-7-22-21(23-19)25-8-4-5-9-25/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyAZEKZOSIVYIKTJ-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrrolidin-1-yl-4-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921428
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
4-[4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 70703327
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 70703577
2-piperidin-1-yl-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122344254
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
4-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 122344638
4-[4-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 56923291
4-[6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 26843191

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 122343717) is 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c(C)c1.
What is the InChIKey of 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is AZEKZOSIVYIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16-14-17(2)20(18(3)15-16)29(27,28)26-12-10-24(11-13-26)19-6-7-22-21(23-19)25-8-4-5-9-25/h6-7,14-15H,4-5,8-13H2,1-3H3.
What are the key properties of 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 415.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122343717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).