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

C12H16F3N3O2S — CID 106775028

IUPACmethyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-3-5-16-8-7-9(21-6-4-10(19)20-2)18-11(17-8)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyOWFFXLIYWSQYBF-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.97
Rot. Bonds7

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

methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 106775028) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID106775028
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2S/c1-3-5-16-8-7-9(21-6-4-10(19)20-2)18-11(17-8)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyOWFFXLIYWSQYBF-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 106775028) is methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is CCCNc1cc(SCCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is OWFFXLIYWSQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-3-5-16-8-7-9(21-6-4-10(19)20-2)18-11(17-8)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 323.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 106775028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).