6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine

C9H11F3N4O2S — CID 106770879

IUPAC6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1cc(N2CCS(=O)(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)8-14-6(13)5-7(15-8)16-1-3-19(17,18)4-2-16/h5H,1-4H2,(H2,13,14,15)
InChIKeyPHKQYSUHYYURDG-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.31
Rot. Bonds1

About 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine

6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106770879) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106770879
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1cc(N2CCS(=O)(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)8-14-6(13)5-7(15-8)16-1-3-19(17,18)4-2-16/h5H,1-4H2,(H2,13,14,15)
InChIKeyPHKQYSUHYYURDG-UHFFFAOYSA-N
XLogP0.31
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106770879) is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine is Nc1cc(N2CCS(=O)(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PHKQYSUHYYURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)8-14-6(13)5-7(15-8)16-1-3-19(17,18)4-2-16/h5H,1-4H2,(H2,13,14,15).
What are the key properties of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 296.27 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106770879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).