2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H9F3N4O3 — CID 107589421

IUPAC2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Nc1cncnc1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)4-16(3-7(17)18)8(19)15-6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyXQYQBMUBQUHIKW-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.96
Rot. Bonds4

About 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107589421) has the molecular formula C9H9F3N4O3 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107589421
Molecular FormulaC9H9F3N4O3
Molecular Weight278.19 g/mol
Exact Mass278.06
IUPAC Name2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Nc1cncnc1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)4-16(3-7(17)18)8(19)15-6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyXQYQBMUBQUHIKW-UHFFFAOYSA-N
XLogP0.96
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Dimethylamino)pyrimidine-2-carboxylic acid
CID 130139910
5-{[(Tert-butoxy)carbonyl]amino}pyrimidine-2-carboxylic acid
CID 131699612
N-[2-(Dimethylamino)pyrimidin-5-YL]-2-(N-methylacetamido)acetamide
CID 71789953
Pyrimidine, 4-amino-5-carboxymethylamino-
CID 23422079
Pyrimidine, 5-amino-4-carboxymethylamino-
CID 23422082
5-Aminopyrimidine-2-carboxylic Acid
CID 12215997
2,2,2-trifluoro-N-pyrimidin-5-ylacetamide
CID 18452870
Pyrimidin-5-amine;2,2,2-trifluoroacetic acid
CID 69046453
[2-(Trifluoromethyl)pyrimidin-5-yl]carbamic acid
CID 71227563
5-(piperazin-1-yl)pyrimidine TFA Salt
CID 86673537
N-ethyl-2,2,2-trifluoro-N-pyrimidin-5-ylacetamide
CID 87847861
N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 130272350

Frequently Asked Questions

What is the IUPAC name of 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 107589421) is 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)Nc1cncnc1.
What is the InChIKey of 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XQYQBMUBQUHIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3/c10-9(11,12)4-16(3-7(17)18)8(19)15-6-1-13-5-14-2-6/h1-2,5H,3-4H2,(H,15,19)(H,17,18).
What are the key properties of 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 278.19 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pyrimidin-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107589421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).