benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate

C14H11FN2O5 — CID 12690853

IUPACbenzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate
SMILESCC(=O)n1cc(F)c(=O)n(C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C14H11FN2O5/c1-9(18)16-7-11(15)12(19)17(13(16)20)14(21)22-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyJSFNJUKNKRNVKC-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.99
Rot. Bonds2

About benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate

benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 12690853) has the molecular formula C14H11FN2O5 and a molecular weight of 306.25 g/mol. Its IUPAC name is benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate
PubChem CID12690853
Molecular FormulaC14H11FN2O5
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Namebenzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate
SMILESCC(=O)n1cc(F)c(=O)n(C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C14H11FN2O5/c1-9(18)16-7-11(15)12(19)17(13(16)20)14(21)22-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyJSFNJUKNKRNVKC-UHFFFAOYSA-N
XLogP0.99
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1,3-Bis(phenylmethoxy)propan-2-yloxymethyl]-5-fluoropyrimidine-2,4-dione
CID 13424675
2-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 44267315
1-(Phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10540680
1-(Benzyloxymethyl)-3-hydroxy-5-methyl-pyrimidine-2,4-dione
CID 52936324
Glyicne, N-((phenylmethoxy)carbonyl)-, (5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl ester
CID 3087572
benzyl N-(2,4-dioxo-1H-pyrimidin-5-yl)carbamate
CID 259657
1-[(Z)-4-benzyloxybut-2-enyl]-5-methyl-pyrimidine-2,4-dione
CID 6477696
1-(4-Benzyloxycarbonylaminobutyl)uracil
CID 11695395
5-Fluorouracil,3-benzyloxycarbonyl
CID 12690855
1-[(benzyloxy)methyl]-6-methylpyrimidine-2,4(1H,3H)-dione
CID 15217036
(2,4-Dioxopyrimidin-1-yl)methyl 4-fluorobenzoate
CID 15524052
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(2-fluorophenyl)-2,5-dihydrofuran-2-yl]methyl acetate
CID 16728576

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate (CID 12690853) is benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate is CC(=O)n1cc(F)c(=O)n(C(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is JSFNJUKNKRNVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5/c1-9(18)16-7-11(15)12(19)17(13(16)20)14(21)22-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate?
benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 306.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-5-fluoro-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 12690853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).