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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Related Compounds

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CID 165898558
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CID 22050615
CID 22050615
CID 59354897
CID 59354897
CID 59625252
CID 59625252
CID 59625524
CID 59625524
CID 66608972
CID 66608972
CID 68579148
CID 68579148
CID 89350737
CID 89350737
CID 90011731
CID 90011731

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).