2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H7F3N4O2 — CID 112755015

IUPAC2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ncncc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c1-8(7(17)18,9(10,11)12)16-6-5(2-13)3-14-4-15-6/h3-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyJWQLVJSSRBWXJB-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.17
Rot. Bonds3

About 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 112755015) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.18 g/mol. Its IUPAC name is 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID112755015
Molecular FormulaC9H7F3N4O2
Molecular Weight260.18 g/mol
Exact Mass260.05
IUPAC Name2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ncncc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c1-8(7(17)18,9(10,11)12)16-6-5(2-13)3-14-4-15-6/h3-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyJWQLVJSSRBWXJB-UHFFFAOYSA-N
XLogP1.17
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic 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-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 112755015) is 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ncncc1C#N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JWQLVJSSRBWXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c1-8(7(17)18,9(10,11)12)16-6-5(2-13)3-14-4-15-6/h3-4H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 260.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyanopyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 112755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).