3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H8F3N3O5 — CID 167718630

IUPAC3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c(=O)[nH]c1=O)NC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O5/c10-9(11,12)7(19)14-4(6(17)18)1-3-2-13-8(20)15-5(3)16/h2,4H,1H2,(H,14,19)(H,17,18)(H2,13,15,16,20)
InChIKeyVSKNOPNGVVNHBB-UHFFFAOYSA-N
MW295.17 g/mol
LogP-1.26
Rot. Bonds4

About 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 167718630) has the molecular formula C9H8F3N3O5 and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID167718630
Molecular FormulaC9H8F3N3O5
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c(=O)[nH]c1=O)NC(=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O5/c10-9(11,12)7(19)14-4(6(17)18)1-3-2-13-8(20)15-5(3)16/h2,4H,1H2,(H,14,19)(H,17,18)(H2,13,15,16,20)
InChIKeyVSKNOPNGVVNHBB-UHFFFAOYSA-N
XLogP-1.26
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 167718630) is 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)C(Cc1c[nH]c(=O)[nH]c1=O)NC(=O)C(F)(F)F.
What is the InChIKey of 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is VSKNOPNGVVNHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O5/c10-9(11,12)7(19)14-4(6(17)18)1-3-2-13-8(20)15-5(3)16/h2,4H,1H2,(H,14,19)(H,17,18)(H2,13,15,16,20).
What are the key properties of 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 295.17 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 167718630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).