2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

C13H18F3N3O2S — CID 133496926

IUPAC2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2nccc(C(F)(F)F)n2)CCS1(=O)=O
InChIInChI=1S/C13H18F3N3O2S/c1-3-12(4-2)9-19(7-8-22(12,20)21)11-17-6-5-10(18-11)13(14,15)16/h5-6H,3-4,7-9H2,1-2H3
InChIKeyUUFYTBKXOFDLFF-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.29
Rot. Bonds3

About 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 133496926) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID133496926
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2nccc(C(F)(F)F)n2)CCS1(=O)=O
InChIInChI=1S/C13H18F3N3O2S/c1-3-12(4-2)9-19(7-8-22(12,20)21)11-17-6-5-10(18-11)13(14,15)16/h5-6H,3-4,7-9H2,1-2H3
InChIKeyUUFYTBKXOFDLFF-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
4-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 171324000
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72868639
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
CID 102657962
(3S,4R)-4-propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 133110613
2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 87799581
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 56826568

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (CID 133496926) is 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is CCC1(CC)CN(c2nccc(C(F)(F)F)n2)CCS1(=O)=O.
What is the InChIKey of 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is UUFYTBKXOFDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-3-12(4-2)9-19(7-8-22(12,20)21)11-17-6-5-10(18-11)13(14,15)16/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 337.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 133496926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).