9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid

C13H20FN3O4 — CID 172837869

IUPAC9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid
SMILESO=C(O)C(=O)CCCCCCCNC1NC=C(F)C(=O)N1
InChIInChI=1S/C13H20FN3O4/c14-9-8-16-13(17-11(9)19)15-7-5-3-1-2-4-6-10(18)12(20)21/h8,13,15-16H,1-7H2,(H,17,19)(H,20,21)
InChIKeyWKAVEUQXMXDRKS-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.38
Rot. Bonds10

About 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid

9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid (PubChem CID 172837869) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid.

Molecular Properties

Compound Name9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid
PubChem CID172837869
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid
SMILESO=C(O)C(=O)CCCCCCCNC1NC=C(F)C(=O)N1
InChIInChI=1S/C13H20FN3O4/c14-9-8-16-13(17-11(9)19)15-7-5-3-1-2-4-6-10(18)12(20)21/h8,13,15-16H,1-7H2,(H,17,19)(H,20,21)
InChIKeyWKAVEUQXMXDRKS-UHFFFAOYSA-N
XLogP0.38
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid?
The IUPAC name of 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid (CID 172837869) is 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid.
What is the SMILES notation for 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid?
The canonical SMILES for 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid is O=C(O)C(=O)CCCCCCCNC1NC=C(F)C(=O)N1.
What is the InChIKey of 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid?
The InChIKey is WKAVEUQXMXDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c14-9-8-16-13(17-11(9)19)15-7-5-3-1-2-4-6-10(18)12(20)21/h8,13,15-16H,1-7H2,(H,17,19)(H,20,21).
What are the key properties of 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid?
9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-fluoro-4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)amino]-2-oxononanoic acid is sourced from PubChem (CID 172837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).