2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid

C10H8F3N3O2 — CID 79275178

IUPAC2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N3O2/c1-2-5-16(6-8(17)18)9-14-4-3-7(15-9)10(11,12)13/h1,3-4H,5-6H2,(H,17,18)
InChIKeyQYQXSNZBYXQHEL-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.02
Rot. Bonds4

About 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid

2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid (PubChem CID 79275178) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
PubChem CID79275178
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N3O2/c1-2-5-16(6-8(17)18)9-14-4-3-7(15-9)10(11,12)13/h1,3-4H,5-6H2,(H,17,18)
InChIKeyQYQXSNZBYXQHEL-UHFFFAOYSA-N
XLogP1.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid (CID 79275178) is 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid is C#CCN(CC(=O)O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid?
The InChIKey is QYQXSNZBYXQHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-2-5-16(6-8(17)18)9-14-4-3-7(15-9)10(11,12)13/h1,3-4H,5-6H2,(H,17,18).
What are the key properties of 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid?
2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid has a molecular weight of 259.19 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 79275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).