(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate

C12H9FN2O4 — CID 15524052

IUPAC(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1ccc(=O)[nH]c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O4/c13-9-3-1-8(2-4-9)11(17)19-7-15-6-5-10(16)14-12(15)18/h1-6H,7H2,(H,14,16,18)
InChIKeyIRFNRVUTLZNGDQ-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.49
Rot. Bonds3

About (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate

(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate (PubChem CID 15524052) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate
PubChem CID15524052
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1ccc(=O)[nH]c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O4/c13-9-3-1-8(2-4-9)11(17)19-7-15-6-5-10(16)14-12(15)18/h1-6H,7H2,(H,14,16,18)
InChIKeyIRFNRVUTLZNGDQ-UHFFFAOYSA-N
XLogP0.49
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate?
The IUPAC name of (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate (CID 15524052) is (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate is O=C(OCn1ccc(=O)[nH]c1=O)c1ccc(F)cc1.
What is the InChIKey of (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate?
The InChIKey is IRFNRVUTLZNGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-9-3-1-8(2-4-9)11(17)19-7-15-6-5-10(16)14-12(15)18/h1-6H,7H2,(H,14,16,18).
What are the key properties of (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate?
(2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate has a molecular weight of 264.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxopyrimidin-1-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 15524052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).