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

C7H7ClFN3O2 — CID 66485417

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C7H7ClFN3O2/c1-3(6(13)14)11-5-4(9)2-10-7(8)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12)
InChIKeyAFQRYASTVZPDOC-UHFFFAOYSA-N
MW219.60 g/mol
LogP1.15
Rot. Bonds3

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

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid (PubChem CID 66485417) has the molecular formula C7H7ClFN3O2 and a molecular weight of 219.60 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
PubChem CID66485417
Molecular FormulaC7H7ClFN3O2
Molecular Weight219.60 g/mol
Exact Mass219.02
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C7H7ClFN3O2/c1-3(6(13)14)11-5-4(9)2-10-7(8)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12)
InChIKeyAFQRYASTVZPDOC-UHFFFAOYSA-N
XLogP1.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid (CID 66485417) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid is CC(Nc1nc(Cl)ncc1F)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
The InChIKey is AFQRYASTVZPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFN3O2/c1-3(6(13)14)11-5-4(9)2-10-7(8)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid has a molecular weight of 219.60 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 66485417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).