ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate

C11H14FN3O6 — CID 81298557

IUPACethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)OCC)c1=O
InChIInChI=1S/C11H14FN3O6/c1-3-5-13-6-7(15(19)20)9(16)14(11(13)18)8(12)10(17)21-4-2/h6,8H,3-5H2,1-2H3
InChIKeyHSMUCNJJNKKPRI-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.36
Rot. Bonds6

About ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate

ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate (PubChem CID 81298557) has the molecular formula C11H14FN3O6 and a molecular weight of 303.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate
PubChem CID81298557
Molecular FormulaC11H14FN3O6
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)OCC)c1=O
InChIInChI=1S/C11H14FN3O6/c1-3-5-13-6-7(15(19)20)9(16)14(11(13)18)8(12)10(17)21-4-2/h6,8H,3-5H2,1-2H3
InChIKeyHSMUCNJJNKKPRI-UHFFFAOYSA-N
XLogP0.36
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate (CID 81298557) is ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate is CCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate?
The InChIKey is HSMUCNJJNKKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O6/c1-3-5-13-6-7(15(19)20)9(16)14(11(13)18)8(12)10(17)21-4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate?
ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate has a molecular weight of 303.25 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate is sourced from PubChem (CID 81298557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).