2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid

C13H12FN3O2 — CID 116975229

IUPAC2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(Nc1ncc(-c2ccccc2F)cn1)C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-8(12(18)19)17-13-15-6-9(7-16-13)10-4-2-3-5-11(10)14/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyKBPINVWMVSLACZ-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.17
Rot. Bonds4

About 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid

2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 116975229) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID116975229
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCC(Nc1ncc(-c2ccccc2F)cn1)C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-8(12(18)19)17-13-15-6-9(7-16-13)10-4-2-3-5-11(10)14/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyKBPINVWMVSLACZ-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid (CID 116975229) is 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid is CC(Nc1ncc(-c2ccccc2F)cn1)C(=O)O.
What is the InChIKey of 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is KBPINVWMVSLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8(12(18)19)17-13-15-6-9(7-16-13)10-4-2-3-5-11(10)14/h2-8H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid?
2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 261.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 116975229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).