2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C7H7F2N3O3 — CID 137257541

IUPAC2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)C(F)(F)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C7H7F2N3O3/c8-7(9,6(14)15)2-10-4-1-5(13)12-3-11-4/h1,3H,2H2,(H,14,15)(H2,10,11,12,13)
InChIKeyKPCKFLIQBQXWHT-UHFFFAOYSA-N
MW219.15 g/mol
LogP-0.10
Rot. Bonds4

About 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 137257541) has the molecular formula C7H7F2N3O3 and a molecular weight of 219.15 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID137257541
Molecular FormulaC7H7F2N3O3
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Name2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESO=C(O)C(F)(F)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C7H7F2N3O3/c8-7(9,6(14)15)2-10-4-1-5(13)12-3-11-4/h1,3H,2H2,(H,14,15)(H2,10,11,12,13)
InChIKeyKPCKFLIQBQXWHT-UHFFFAOYSA-N
XLogP-0.10
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 137257541) is 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is O=C(O)C(F)(F)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is KPCKFLIQBQXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O3/c8-7(9,6(14)15)2-10-4-1-5(13)12-3-11-4/h1,3H,2H2,(H,14,15)(H2,10,11,12,13).
What are the key properties of 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 219.15 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 137257541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).