4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid

C8H10FN3O3 — CID 135721712

IUPAC4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc(F)cc(=O)[nH]1
InChIInChI=1S/C8H10FN3O3/c9-5-4-6(13)12-8(11-5)10-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyQZRMPHAGSWSSFI-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.19
Rot. Bonds5

About 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid

4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid (PubChem CID 135721712) has the molecular formula C8H10FN3O3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
PubChem CID135721712
Molecular FormulaC8H10FN3O3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc(F)cc(=O)[nH]1
InChIInChI=1S/C8H10FN3O3/c9-5-4-6(13)12-8(11-5)10-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyQZRMPHAGSWSSFI-UHFFFAOYSA-N
XLogP0.19
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid (CID 135721712) is 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid is O=C(O)CCCNc1nc(F)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid?
The InChIKey is QZRMPHAGSWSSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O3/c9-5-4-6(13)12-8(11-5)10-3-1-2-7(14)15/h4H,1-3H2,(H,14,15)(H2,10,11,12,13).
What are the key properties of 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid?
4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid has a molecular weight of 215.18 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 135721712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).