benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate

C12H9FN2O4 — CID 12690855

IUPACbenzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESO=C(OCc1ccccc1)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C12H9FN2O4/c13-9-6-14-11(17)15(10(9)16)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)
InChIKeyFSRQJFVDRFUKQK-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.86
Rot. Bonds2

About benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate

benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate (PubChem CID 12690855) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
PubChem CID12690855
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Namebenzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESO=C(OCc1ccccc1)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C12H9FN2O4/c13-9-6-14-11(17)15(10(9)16)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)
InChIKeyFSRQJFVDRFUKQK-UHFFFAOYSA-N
XLogP0.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The IUPAC name of benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate (CID 12690855) is benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The canonical SMILES for benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate is O=C(OCc1ccccc1)n1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The InChIKey is FSRQJFVDRFUKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-9-6-14-11(17)15(10(9)16)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17).
What are the key properties of benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate has a molecular weight of 264.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 12690855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).