2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3N3O3 — CID 136959233

IUPAC2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3/c1-2-6-14-7(3-8(17)15-6)16(4-9(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyGDQDJBAXXRKZFY-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.79
Rot. Bonds5

About 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 136959233) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID136959233
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3/c1-2-6-14-7(3-8(17)15-6)16(4-9(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyGDQDJBAXXRKZFY-UHFFFAOYSA-N
XLogP0.79
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 136959233) is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GDQDJBAXXRKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-2-6-14-7(3-8(17)15-6)16(4-9(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 279.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 136959233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).