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

C11H14F3N3O2S — CID 106775031

IUPACmethyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCCNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-3-4-15-7-5-8(20-6-9(18)19-2)17-10(16-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,17)
InChIKeyBDXQPOGUUALQIM-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.58
Rot. Bonds6

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

methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106775031) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106775031
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Namemethyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCCNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-3-4-15-7-5-8(20-6-9(18)19-2)17-10(16-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,17)
InChIKeyBDXQPOGUUALQIM-UHFFFAOYSA-N
XLogP2.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106775031) is methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CCCNc1cc(SCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is BDXQPOGUUALQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-3-4-15-7-5-8(20-6-9(18)19-2)17-10(16-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 309.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106775031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).