2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C13H18F3N3OS — CID 17460023

IUPAC2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cc(SC(C)C(=O)NCC(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C13H18F3N3OS/c1-7(2)11-18-8(3)5-10(19-11)21-9(4)12(20)17-6-13(14,15)16/h5,7,9H,6H2,1-4H3,(H,17,20)
InChIKeyWAFTZBMDXQNMLW-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.07
Rot. Bonds5

About 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 17460023) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID17460023
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cc(SC(C)C(=O)NCC(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C13H18F3N3OS/c1-7(2)11-18-8(3)5-10(19-11)21-9(4)12(20)17-6-13(14,15)16/h5,7,9H,6H2,1-4H3,(H,17,20)
InChIKeyWAFTZBMDXQNMLW-UHFFFAOYSA-N
XLogP3.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide 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 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 17460023) is 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is Cc1cc(SC(C)C(=O)NCC(F)(F)F)nc(C(C)C)n1.
What is the InChIKey of 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is WAFTZBMDXQNMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-7(2)11-18-8(3)5-10(19-11)21-9(4)12(20)17-6-13(14,15)16/h5,7,9H,6H2,1-4H3,(H,17,20).
What are the key properties of 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 321.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 17460023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).