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

C21H29N5O2S — CID 20896378

IUPAC4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-16-6-7-19(14-17(16)2)29(27,28)26-12-10-25(11-13-26)21-15-20(22-18(3)23-21)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyWWBMSRGOYTYIHP-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.51
Rot. Bonds4

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

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 20896378) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID20896378
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-16-6-7-19(14-17(16)2)29(27,28)26-12-10-25(11-13-26)21-15-20(22-18(3)23-21)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyWWBMSRGOYTYIHP-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

4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 56699214
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896377
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 20896403
4-[6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 122340961
2-methyl-4-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 20896411
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035214
1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (CID 20896378) is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is WWBMSRGOYTYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16-6-7-19(14-17(16)2)29(27,28)26-12-10-25(11-13-26)21-15-20(22-18(3)23-21)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13H2,1-3H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine 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 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 20896378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).