2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid

C8H9F2N3O2 — CID 130600685

IUPAC2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid
SMILESCc1cnc(NCC(F)(F)C(=O)O)nc1
InChIInChI=1S/C8H9F2N3O2/c1-5-2-11-7(12-3-5)13-4-8(9,10)6(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyJLUHNCXXXNPNIU-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.92
Rot. Bonds4

About 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid

2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid (PubChem CID 130600685) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid
PubChem CID130600685
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid
SMILESCc1cnc(NCC(F)(F)C(=O)O)nc1
InChIInChI=1S/C8H9F2N3O2/c1-5-2-11-7(12-3-5)13-4-8(9,10)6(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyJLUHNCXXXNPNIU-UHFFFAOYSA-N
XLogP0.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid (CID 130600685) is 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid is Cc1cnc(NCC(F)(F)C(=O)O)nc1.
What is the InChIKey of 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid?
The InChIKey is JLUHNCXXXNPNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-5-2-11-7(12-3-5)13-4-8(9,10)6(14)15/h2-3H,4H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid?
2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid has a molecular weight of 217.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 130600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).