3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid

C9H8F3N3O3 — CID 102921590

IUPAC3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cncnc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O3/c1-8(7(17)18,9(10,11)12)15-6(16)5-2-13-4-14-3-5/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyPNRIUMVEJUFSEQ-UHFFFAOYSA-N
MW263.17 g/mol
LogP0.61
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid (PubChem CID 102921590) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid
PubChem CID102921590
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cncnc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O3/c1-8(7(17)18,9(10,11)12)15-6(16)5-2-13-4-14-3-5/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyPNRIUMVEJUFSEQ-UHFFFAOYSA-N
XLogP0.61
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid (CID 102921590) is 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid is CC(NC(=O)c1cncnc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid?
The InChIKey is PNRIUMVEJUFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c1-8(7(17)18,9(10,11)12)15-6(16)5-2-13-4-14-3-5/h2-4H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid has a molecular weight of 263.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid is sourced from PubChem (CID 102921590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).