2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H8F3N3O3 — CID 102921579

IUPAC2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cncnc1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)4-15(3-7(16)17)8(18)6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,16,17)
InChIKeyONCGRMHYLPKPJC-UHFFFAOYSA-N
MW263.17 g/mol
LogP0.57
Rot. Bonds4

About 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 102921579) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID102921579
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cncnc1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)4-15(3-7(16)17)8(18)6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,16,17)
InChIKeyONCGRMHYLPKPJC-UHFFFAOYSA-N
XLogP0.57
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 102921579) is 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cncnc1.
What is the InChIKey of 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ONCGRMHYLPKPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c10-9(11,12)4-15(3-7(16)17)8(18)6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 263.17 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 102921579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).