3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid

C7H7ClFN3O2 — CID 66485414

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H7ClFN3O2/c8-7-11-3-4(9)6(12-7)10-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H,10,11,12)
InChIKeySAEXTIOQQLHLBI-UHFFFAOYSA-N
MW219.60 g/mol
LogP1.16
Rot. Bonds4

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid (PubChem CID 66485414) has the molecular formula C7H7ClFN3O2 and a molecular weight of 219.60 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
PubChem CID66485414
Molecular FormulaC7H7ClFN3O2
Molecular Weight219.60 g/mol
Exact Mass219.02
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H7ClFN3O2/c8-7-11-3-4(9)6(12-7)10-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H,10,11,12)
InChIKeySAEXTIOQQLHLBI-UHFFFAOYSA-N
XLogP1.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]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 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid (CID 66485414) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid is O=C(O)CCNc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The InChIKey is SAEXTIOQQLHLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFN3O2/c8-7-11-3-4(9)6(12-7)10-2-1-5(13)14/h3H,1-2H2,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid has a molecular weight of 219.60 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 66485414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).