3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid

C8H10FN3O2 — CID 104605903

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C8H10FN3O2/c1-5(7(13)14)2-10-8-11-3-6(9)4-12-8/h3-5H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyYIRLYQVOGOLAIO-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.75
Rot. Bonds4

About 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid

3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid (PubChem CID 104605903) has the molecular formula C8H10FN3O2 and a molecular weight of 199.19 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
PubChem CID104605903
Molecular FormulaC8H10FN3O2
Molecular Weight199.19 g/mol
Exact Mass199.08
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C8H10FN3O2/c1-5(7(13)14)2-10-8-11-3-6(9)4-12-8/h3-5H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyYIRLYQVOGOLAIO-UHFFFAOYSA-N
XLogP0.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-fluoropyrimidin-2-yl)amino]-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 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid (CID 104605903) is 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid is CC(CNc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is YIRLYQVOGOLAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2/c1-5(7(13)14)2-10-8-11-3-6(9)4-12-8/h3-5H,2H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 199.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 104605903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).