2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H14F3N3O3 — CID 79799178

IUPAC2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C11H14F3N3O3/c1-4-20-8-6(2)7(15-5-16-8)17-10(3,9(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRJBYISUKZITSGB-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.00
Rot. Bonds5

About 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79799178) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79799178
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C11H14F3N3O3/c1-4-20-8-6(2)7(15-5-16-8)17-10(3,9(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRJBYISUKZITSGB-UHFFFAOYSA-N
XLogP2.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79799178) is 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCOc1ncnc(NC(C)(C(=O)O)C(F)(F)F)c1C.
What is the InChIKey of 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RJBYISUKZITSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-4-20-8-6(2)7(15-5-16-8)17-10(3,9(18)19)11(12,13)14/h5H,4H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 293.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79799178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).