2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid

C6H5F2N3O2 — CID 118647030

IUPAC2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid
SMILESNc1nccc(C(F)(F)C(=O)O)n1
InChIInChI=1S/C6H5F2N3O2/c7-6(8,4(12)13)3-1-2-10-5(9)11-3/h1-2H,(H,12,13)(H2,9,10,11)
InChIKeyQJDGFRYPLSMOHL-UHFFFAOYSA-N
MW189.12 g/mol
LogP0.24
Rot. Bonds2

About 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid

2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid (PubChem CID 118647030) has the molecular formula C6H5F2N3O2 and a molecular weight of 189.12 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid
PubChem CID118647030
Molecular FormulaC6H5F2N3O2
Molecular Weight189.12 g/mol
Exact Mass189.03
IUPAC Name2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid
SMILESNc1nccc(C(F)(F)C(=O)O)n1
InChIInChI=1S/C6H5F2N3O2/c7-6(8,4(12)13)3-1-2-10-5(9)11-3/h1-2H,(H,12,13)(H2,9,10,11)
InChIKeyQJDGFRYPLSMOHL-UHFFFAOYSA-N
XLogP0.24
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.12
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid (CID 118647030) is 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid is Nc1nccc(C(F)(F)C(=O)O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid?
The InChIKey is QJDGFRYPLSMOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3O2/c7-6(8,4(12)13)3-1-2-10-5(9)11-3/h1-2H,(H,12,13)(H2,9,10,11).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid?
2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid has a molecular weight of 189.12 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 118647030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).