2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

C23H33N5O3S — CID 27652034

IUPAC2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCOc1c(C)cc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1C
InChIInChI=1S/C23H33N5O3S/c1-5-31-22-17(2)14-20(15-18(22)3)32(29,30)28-12-10-27(11-13-28)23-24-19(4)16-21(25-23)26-8-6-7-9-26/h14-16H,5-13H2,1-4H3
InChIKeyPEPFYLIXFMNPRW-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 27652034) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID27652034
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCOc1c(C)cc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1C
InChIInChI=1S/C23H33N5O3S/c1-5-31-22-17(2)14-20(15-18(22)3)32(29,30)28-12-10-27(11-13-28)23-24-19(4)16-21(25-23)26-8-6-7-9-26/h14-16H,5-13H2,1-4H3
InChIKeyPEPFYLIXFMNPRW-UHFFFAOYSA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339882
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118
4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339883
2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333161
4-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122339651
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
6-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122333445
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333152
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (CID 27652034) is 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is CCOc1c(C)cc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1C.
What is the InChIKey of 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is PEPFYLIXFMNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-5-31-22-17(2)14-20(15-18(22)3)32(29,30)28-12-10-27(11-13-28)23-24-19(4)16-21(25-23)26-8-6-7-9-26/h14-16H,5-13H2,1-4H3.
What are the key properties of 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 459.62 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 27652034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).