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

C10H12F3N3O2S — CID 106775027

IUPACmethyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O2S/c1-14-6-5-7(19-4-3-8(17)18-2)16-9(15-6)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyIRGQQDFVBGOEEU-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.19
Rot. Bonds5

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

methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 106775027) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID106775027
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Namemethyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O2S/c1-14-6-5-7(19-4-3-8(17)18-2)16-9(15-6)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyIRGQQDFVBGOEEU-UHFFFAOYSA-N
XLogP2.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 106775027) is methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is CNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is IRGQQDFVBGOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-14-6-5-7(19-4-3-8(17)18-2)16-9(15-6)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 295.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 106775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).