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

C11H14F3N3O3 — CID 136959230

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O3/c1-6(2)10-15-7(3-8(18)16-10)17(4-9(19)20)5-11(12,13)14/h3,6H,4-5H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyRLVQUWRVROCCNH-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.35
Rot. Bonds5

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 136959230) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID136959230
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O3/c1-6(2)10-15-7(3-8(18)16-10)17(4-9(19)20)5-11(12,13)14/h3,6H,4-5H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyRLVQUWRVROCCNH-UHFFFAOYSA-N
XLogP1.35
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-propan-2-yl-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 160288779
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136737795
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
2-ethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737802
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737803
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959231
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959233
3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959291
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
4-[methyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989920
4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009952

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 136959230) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)c1nc(N(CC(=O)O)CC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RLVQUWRVROCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6(2)10-15-7(3-8(18)16-10)17(4-9(19)20)5-11(12,13)14/h3,6H,4-5H2,1-2H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 293.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 136959230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).