2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid

C19H16FN3O3 — CID 66649401

IUPAC2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2cc(Oc3ccccc3F)ncn2)cc1)C(=O)O
InChIInChI=1S/C19H16FN3O3/c20-14-3-1-2-4-17(14)26-18-10-16(22-11-23-18)13-7-5-12(6-8-13)9-15(21)19(24)25/h1-8,10-11,15H,9,21H2,(H,24,25)
InChIKeyMXWKKYLWCMDEJM-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.03
Rot. Bonds6

About 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66649401) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID66649401
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2cc(Oc3ccccc3F)ncn2)cc1)C(=O)O
InChIInChI=1S/C19H16FN3O3/c20-14-3-1-2-4-17(14)26-18-10-16(22-11-23-18)13-7-5-12(6-8-13)9-15(21)19(24)25/h1-8,10-11,15H,9,21H2,(H,24,25)
InChIKeyMXWKKYLWCMDEJM-UHFFFAOYSA-N
XLogP3.03
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic 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-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid (CID 66649401) is 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid is NC(Cc1ccc(-c2cc(Oc3ccccc3F)ncn2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is MXWKKYLWCMDEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c20-14-3-1-2-4-17(14)26-18-10-16(22-11-23-18)13-7-5-12(6-8-13)9-15(21)19(24)25/h1-8,10-11,15H,9,21H2,(H,24,25).
What are the key properties of 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid?
2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 353.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66649401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).