2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

C13H19F3N4O2S — CID 56872410

IUPAC2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F3N4O2S/c1-2-23(21,22)20-9-7-19(8-10-20)12-17-6-4-11(18-12)3-5-13(14,15)16/h4,6H,2-3,5,7-10H2,1H3
InChIKeyXAYLQVKMZTWFEO-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.44
Rot. Bonds5

About 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56872410) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56872410
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC Name2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F3N4O2S/c1-2-23(21,22)20-9-7-19(8-10-20)12-17-6-4-11(18-12)3-5-13(14,15)16/h4,6H,2-3,5,7-10H2,1H3
InChIKeyXAYLQVKMZTWFEO-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-sulfonamide
CID 9819260
4-(1-Methylsulfonylpiperidin-4-yl)pyrimidine
CID 95805182
N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 36721945
N-methyl-N-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56872320
5-Iodo-N,N-dimethyl-4-(1-(methylsulfonyl)piperidin-2-yl)pyrimidin-2-amine
CID 66509629
N,N-dimethyl-4-pyrimidin-4-ylpiperidine-1-sulfonamide
CID 73439009
N,N-dimethyl-3-pyrimidin-4-ylpiperidine-1-sulfonamide
CID 73439495
2-[3-(2-Methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56861551
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286
N-{1-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]piperidin-4-YL}methanesulfonamide
CID 56863350
N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56865810
2-[4-(Thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56868548

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56872410) is 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine is CCS(=O)(=O)N1CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is XAYLQVKMZTWFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-2-23(21,22)20-9-7-19(8-10-20)12-17-6-4-11(18-12)3-5-13(14,15)16/h4,6H,2-3,5,7-10H2,1H3.
What are the key properties of 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine?
2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 352.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).