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

C9H10F3N3O2S — CID 106775030

IUPACmethyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2S/c1-13-5-3-6(18-4-7(16)17-2)15-8(14-5)9(10,11)12/h3H,4H2,1-2H3,(H,13,14,15)
InChIKeyIQSNRVUFAMFAGN-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.80
Rot. Bonds4

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

methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106775030) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106775030
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Namemethyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2S/c1-13-5-3-6(18-4-7(16)17-2)15-8(14-5)9(10,11)12/h3H,4H2,1-2H3,(H,13,14,15)
InChIKeyIQSNRVUFAMFAGN-UHFFFAOYSA-N
XLogP1.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106775030) is methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is IQSNRVUFAMFAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-13-5-3-6(18-4-7(16)17-2)15-8(14-5)9(10,11)12/h3H,4H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 281.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).