4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine

C17H21N3O2S — CID 175652484

IUPAC4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C)cc(C)n3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-12-4-6-16(7-5-12)23(21,22)20-9-8-15(11-20)17-18-13(2)10-14(3)19-17/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyMAQKHWJQUFNGED-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.58
Rot. Bonds3

About 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine

4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine (PubChem CID 175652484) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
PubChem CID175652484
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C)cc(C)n3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-12-4-6-16(7-5-12)23(21,22)20-9-8-15(11-20)17-18-13(2)10-14(3)19-17/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyMAQKHWJQUFNGED-UHFFFAOYSA-N
XLogP2.58
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4,6-dimethylpyrimidin-2-yl)-4-(4-methylphenyl)sulfonylmorpholine
CID 124999153
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine
CID 175652445
2-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-4,6-dimethylpyrimidine
CID 95829889
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
(2R)-2-(2,6-dimethylpyrimidin-4-yl)-4-(4-methylphenyl)sulfonylmorpholine
CID 125009252
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
4-methyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)pyrimidine
CID 110103731
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The IUPAC name of 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine (CID 175652484) is 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine is Cc1ccc(S(=O)(=O)N2CCC(c3nc(C)cc(C)n3)C2)cc1.
What is the InChIKey of 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The InChIKey is MAQKHWJQUFNGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-4-6-16(7-5-12)23(21,22)20-9-8-15(11-20)17-18-13(2)10-14(3)19-17/h4-7,10,15H,8-9,11H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine has a molecular weight of 331.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 175652484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).