methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C15H15F3N4O3 — CID 123435405

IUPACmethyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCc1cc(Nc2ccc(C(=O)OC)cn2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O3/c1-3-10-6-12(22-14(20-10)25-8-15(16,17)18)21-11-5-4-9(7-19-11)13(23)24-2/h4-7H,3,8H2,1-2H3,(H,19,20,21,22)
InChIKeyJAUCGZJOQMETEN-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.91
Rot. Bonds6

About methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 123435405) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID123435405
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Namemethyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCc1cc(Nc2ccc(C(=O)OC)cn2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O3/c1-3-10-6-12(22-14(20-10)25-8-15(16,17)18)21-11-5-4-9(7-19-11)13(23)24-2/h4-7H,3,8H2,1-2H3,(H,19,20,21,22)
InChIKeyJAUCGZJOQMETEN-UHFFFAOYSA-N
XLogP2.91
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 123435405) is methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCc1cc(Nc2ccc(C(=O)OC)cn2)nc(OCC(F)(F)F)n1.
What is the InChIKey of methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is JAUCGZJOQMETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-3-10-6-12(22-14(20-10)25-8-15(16,17)18)21-11-5-4-9(7-19-11)13(23)24-2/h4-7H,3,8H2,1-2H3,(H,19,20,21,22).
What are the key properties of methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-ethyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 123435405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).