methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate

C9H10F3N3O2S — CID 114566747

IUPACmethyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C9H10F3N3O2S/c1-17-7(16)2-3-18-6-4-5(9(10,11)12)14-8(13)15-6/h4H,2-3H2,1H3,(H2,13,14,15)
InChIKeyDUBZYPMVGHWHEB-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.73
Rot. Bonds4

About methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 114566747) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID114566747
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Namemethyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C9H10F3N3O2S/c1-17-7(16)2-3-18-6-4-5(9(10,11)12)14-8(13)15-6/h4H,2-3H2,1H3,(H2,13,14,15)
InChIKeyDUBZYPMVGHWHEB-UHFFFAOYSA-N
XLogP1.73
TPSA78.10 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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
4-(2-methoxyethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566736
3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 114566875
methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
CID 80963243
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
methyl 3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80940205
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
CID 53256614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 114566747) is methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is COC(=O)CCSc1cc(C(F)(F)F)nc(N)n1.
What is the InChIKey of methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is DUBZYPMVGHWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-17-7(16)2-3-18-6-4-5(9(10,11)12)14-8(13)15-6/h4H,2-3H2,1H3,(H2,13,14,15).
What are the key properties of methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 281.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 114566747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).