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

C11H13FN2O4 — CID 67382767

IUPAC2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid
SMILESCCc1ncc(F)c(C(CC)(C(=O)O)C(=O)O)n1
InChIInChI=1S/C11H13FN2O4/c1-3-7-13-5-6(12)8(14-7)11(4-2,9(15)16)10(17)18/h5H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKWOZGFSSNKIMJJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.00
Rot. Bonds5

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

2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid (PubChem CID 67382767) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid
PubChem CID67382767
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid
SMILESCCc1ncc(F)c(C(CC)(C(=O)O)C(=O)O)n1
InChIInChI=1S/C11H13FN2O4/c1-3-7-13-5-6(12)8(14-7)11(4-2,9(15)16)10(17)18/h5H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKWOZGFSSNKIMJJ-UHFFFAOYSA-N
XLogP1.00
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.00
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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Related Compounds

Sodium 2-methyl-2-(pyrimidin-4-yl)propanoate
CID 137704115
3,3-Dimethyl-2-(pyrimidin-4-yl)butanoic acid
CID 155822370
2-(5-Fluoropyrimidin-4-yl)propanoic acid
CID 67382628
Ethyl 2-(5-fluoropyrimidin-4-yl)propanoate
CID 67382654
Diethyl 2-(5-fluoropyrimidin-4-yl)malonate
CID 67382762
Ethyl 2-(5-fluoropyrimidin-4-yl)acetate
CID 68235727
2-(5-Fluoropyrimidin-4-yl)propanedioic acid
CID 71205448
2-Methyl-2-(pyrimidin-4-yl)propanoic acid
CID 82414356
Diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylmalonate
CID 86725111
2-(5-Fluoropyrimidin-4-yl)acetic acid
CID 119094836
Diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate
CID 121256247
Methyl 2-(1-butyl-5-fluoropyrimidin-1-ium-4-yl)propanoate
CID 123368762

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid?
The IUPAC name of 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid (CID 67382767) is 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid.
What is the SMILES notation for 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid?
The canonical SMILES for 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid is CCc1ncc(F)c(C(CC)(C(=O)O)C(=O)O)n1.
What is the InChIKey of 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid?
The InChIKey is KWOZGFSSNKIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-7-13-5-6(12)8(14-7)11(4-2,9(15)16)10(17)18/h5H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid?
2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid has a molecular weight of 256.23 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid is sourced from PubChem (CID 67382767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).