N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine

C11H14F3N3O2S — CID 75424385

IUPACN-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-17(8-3-6-20(18,19)7-4-8)10-15-5-2-9(16-10)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3
InChIKeyQEQXUBPGUWXWKQ-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.51
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine

N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 75424385) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID75424385
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC NameN-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-17(8-3-6-20(18,19)7-4-8)10-15-5-2-9(16-10)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3
InChIKeyQEQXUBPGUWXWKQ-UHFFFAOYSA-N
XLogP1.51
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine (CID 75424385) is N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine is CN(c1nccc(C(F)(F)F)n1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QEQXUBPGUWXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-17(8-3-6-20(18,19)7-4-8)10-15-5-2-9(16-10)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 309.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 75424385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).