2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H10F3N3O5 — CID 79788561

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)16-6(18)3-4-2-5(17)15-8(21)14-4/h2H,3H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeySDKOIVMJHASXRG-UHFFFAOYSA-N
MW309.20 g/mol
LogP-0.87
Rot. Bonds4

About 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788561) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788561
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)16-6(18)3-4-2-5(17)15-8(21)14-4/h2H,3H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeySDKOIVMJHASXRG-UHFFFAOYSA-N
XLogP-0.87
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788561) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SDKOIVMJHASXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)16-6(18)3-4-2-5(17)15-8(21)14-4/h2H,3H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 309.20 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).