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

C11H14F3N3O3 — CID 136959291

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)c1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O3/c1-5(2)8-15-6(4-7(18)16-8)17-10(3,9(19)20)11(12,13)14/h4-5H,1-3H3,(H,19,20)(H2,15,16,17,18)
InChIKeyOSDOMQKCPYSCLL-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.71
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959291) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959291
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)c1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O3/c1-5(2)8-15-6(4-7(18)16-8)17-10(3,9(19)20)11(12,13)14/h4-5H,1-3H3,(H,19,20)(H2,15,16,17,18)
InChIKeyOSDOMQKCPYSCLL-UHFFFAOYSA-N
XLogP1.71
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959230
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959233
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 136959292
3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959293
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 137015883
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958426
2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958600
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136958601
2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958602
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136958604
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958767
2-methyl-2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958800

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959291) is 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is CC(C)c1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is OSDOMQKCPYSCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-5(2)8-15-6(4-7(18)16-8)17-10(3,9(19)20)11(12,13)14/h4-5H,1-3H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.71, 4 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-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).