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

C9H10F3N3O3 — CID 136959293

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H10F3N3O3/c1-4-13-5(3-6(16)14-4)15-8(2,7(17)18)9(10,11)12/h3H,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQAHLHQIFVZXGRL-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.90
Rot. Bonds3

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

3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959293) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959293
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H10F3N3O3/c1-4-13-5(3-6(16)14-4)15-8(2,7(17)18)9(10,11)12/h3H,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQAHLHQIFVZXGRL-UHFFFAOYSA-N
XLogP0.90
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-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
3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959290
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
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 137015876
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 137015883
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958428
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959293) is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is Cc1nc(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-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is QAHLHQIFVZXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-4-13-5(3-6(16)14-4)15-8(2,7(17)18)9(10,11)12/h3H,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 265.19 g/mol, XLogP of 0.90, 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-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).