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

C9H11F3N4O2S — CID 106776566

IUPACmethyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2S/c1-18-7(17)2-3-19-6-4-5(16-13)14-8(15-6)9(10,11)12/h4H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyURBQDFFBWYURSK-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.44
Rot. Bonds5

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

methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 106776566) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID106776566
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Namemethyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2S/c1-18-7(17)2-3-19-6-4-5(16-13)14-8(15-6)9(10,11)12/h4H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyURBQDFFBWYURSK-UHFFFAOYSA-N
XLogP1.44
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 106776566) is methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is COC(=O)CCSc1cc(NN)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is URBQDFFBWYURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c1-18-7(17)2-3-19-6-4-5(16-13)14-8(15-6)9(10,11)12/h4H,2-3,13H2,1H3,(H,14,15,16).
What are the key properties of methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 296.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 106776566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).