3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C8H8F3N3O3 — CID 136959290

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1cc(=O)[nH]cn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-4-2-5(15)13-3-12-4/h2-3H,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyWATFBDGOPZEVTG-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.59
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959290) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959290
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1cc(=O)[nH]cn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-4-2-5(15)13-3-12-4/h2-3H,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyWATFBDGOPZEVTG-UHFFFAOYSA-N
XLogP0.59
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959290) is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is CC(Nc1cc(=O)[nH]cn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is WATFBDGOPZEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-7(6(16)17,8(9,10)11)14-4-2-5(15)13-3-12-4/h2-3H,1H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 251.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).