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

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Related Compounds

Tert-butyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106768777
6-(2-methylpropylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774932
6-butan-2-ylsulfanyl-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774952
6-butan-2-ylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774955
6-butan-2-ylsulfanyl-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774956
6-ethylsulfanyl-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774958
6-ethylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774960
N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774961
6-tert-butylsulfanyl-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774963
6-tert-butylsulfanyl-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774964
N-methyl-6-propylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774965
N-ethyl-6-propylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774967

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).