[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C13H15F3N4O3S — CID 66720227

IUPAC[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(NC2CC2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)10-9(7-17-12(19-10)18-8-1-2-8)11(21)20-3-5-24(22,23)6-4-20/h7-8H,1-6H2,(H,17,18,19)
InChIKeyADFPPELLZOFDNV-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.94
Rot. Bonds3

About [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 66720227) has the molecular formula C13H15F3N4O3S and a molecular weight of 364.35 g/mol. Its IUPAC name is [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID66720227
Molecular FormulaC13H15F3N4O3S
Molecular Weight364.35 g/mol
Exact Mass364.08
IUPAC Name[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(NC2CC2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)10-9(7-17-12(19-10)18-8-1-2-8)11(21)20-3-5-24(22,23)6-4-20/h7-8H,1-6H2,(H,17,18,19)
InChIKeyADFPPELLZOFDNV-UHFFFAOYSA-N
XLogP0.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
CID 158894249
[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168927
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720222
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168758
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168795
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
CID 160597437
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720223
[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168752
[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168978
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168885
[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168714

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 66720227) is [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cnc(NC2CC2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is ADFPPELLZOFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3S/c14-13(15,16)10-9(7-17-12(19-10)18-8-1-2-8)11(21)20-3-5-24(22,23)6-4-20/h7-8H,1-6H2,(H,17,18,19).
What are the key properties of [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 364.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 66720227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).