2-(5-fluoropyrimidin-4-yl)propanedioic acid

C7H5FN2O4 — CID 71205448

IUPAC2-(5-fluoropyrimidin-4-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ncncc1F
InChIInChI=1S/C7H5FN2O4/c8-3-1-9-2-10-5(3)4(6(11)12)7(13)14/h1-2,4H,(H,11,12)(H,13,14)
InChIKeyCQZRHKXOKDFAMO-UHFFFAOYSA-N
MW200.12 g/mol
LogP-0.13
Rot. Bonds3

About 2-(5-fluoropyrimidin-4-yl)propanedioic acid

2-(5-fluoropyrimidin-4-yl)propanedioic acid (PubChem CID 71205448) has the molecular formula C7H5FN2O4 and a molecular weight of 200.12 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-4-yl)propanedioic acid
PubChem CID71205448
Molecular FormulaC7H5FN2O4
Molecular Weight200.12 g/mol
Exact Mass200.02
IUPAC Name2-(5-fluoropyrimidin-4-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ncncc1F
InChIInChI=1S/C7H5FN2O4/c8-3-1-9-2-10-5(3)4(6(11)12)7(13)14/h1-2,4H,(H,11,12)(H,13,14)
InChIKeyCQZRHKXOKDFAMO-UHFFFAOYSA-N
XLogP-0.13
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-4-yl)propanedioic acid?
The IUPAC name of 2-(5-fluoropyrimidin-4-yl)propanedioic acid (CID 71205448) is 2-(5-fluoropyrimidin-4-yl)propanedioic acid.
What is the SMILES notation for 2-(5-fluoropyrimidin-4-yl)propanedioic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-4-yl)propanedioic acid is O=C(O)C(C(=O)O)c1ncncc1F.
What is the InChIKey of 2-(5-fluoropyrimidin-4-yl)propanedioic acid?
The InChIKey is CQZRHKXOKDFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O4/c8-3-1-9-2-10-5(3)4(6(11)12)7(13)14/h1-2,4H,(H,11,12)(H,13,14).
What are the key properties of 2-(5-fluoropyrimidin-4-yl)propanedioic acid?
2-(5-fluoropyrimidin-4-yl)propanedioic acid has a molecular weight of 200.12 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-4-yl)propanedioic acid is sourced from PubChem (CID 71205448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).