tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

C12H16F3N3O2S — CID 106775302

IUPACtert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1cc(SCC(=O)OC(C)(C)C)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-11(2,3)20-9(19)6-21-8-5-7(16-4)17-10(18-8)12(13,14)15/h5H,6H2,1-4H3,(H,16,17,18)
InChIKeyPUZYHAIPBRBOPA-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106775302) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106775302
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Nametert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1cc(SCC(=O)OC(C)(C)C)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-11(2,3)20-9(19)6-21-8-5-7(16-4)17-10(18-8)12(13,14)15/h5H,6H2,1-4H3,(H,16,17,18)
InChIKeyPUZYHAIPBRBOPA-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate 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 tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106775302) is tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CNc1cc(SCC(=O)OC(C)(C)C)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is PUZYHAIPBRBOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-11(2,3)20-9(19)6-21-8-5-7(16-4)17-10(18-8)12(13,14)15/h5H,6H2,1-4H3,(H,16,17,18).
What are the key properties of tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 323.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106775302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).