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

C11H14F3N3O2S — CID 106775029

IUPACmethyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-3-15-7-6-8(20-5-4-9(18)19-2)17-10(16-7)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyBFRHKBJNWUVJCV-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.58
Rot. Bonds6

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

methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 106775029) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID106775029
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-3-15-7-6-8(20-5-4-9(18)19-2)17-10(16-7)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyBFRHKBJNWUVJCV-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 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 106775029) is methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is CCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is BFRHKBJNWUVJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-3-15-7-6-8(20-5-4-9(18)19-2)17-10(16-7)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate 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 3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 106775029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).