1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate

C12H12FN3O4 — CID 23196634

IUPAC1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate
SMILESCC(OC(=O)C1=CNC=CC1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H12FN3O4/c1-7(16-6-9(13)10(17)15-12(16)19)20-11(18)8-3-2-4-14-5-8/h2,4-7,14H,3H2,1H3,(H,15,17,19)
InChIKeyNFJORTROAZZQNU-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.13
Rot. Bonds3

About 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate

1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate (PubChem CID 23196634) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate
PubChem CID23196634
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate
SMILESCC(OC(=O)C1=CNC=CC1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H12FN3O4/c1-7(16-6-9(13)10(17)15-12(16)19)20-11(18)8-3-2-4-14-5-8/h2,4-7,14H,3H2,1H3,(H,15,17,19)
InChIKeyNFJORTROAZZQNU-UHFFFAOYSA-N
XLogP0.13
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(5-fluoro-2,4-dioxopyrimidin-1-yl)-(1-methyl-4H-pyridin-3-yl)methyl] formate
CID 53790920
1-(2-Methacryloyloxy)ethylcarbamoyl-5-fluorouracil
CID 135563881
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680056
(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680059
1-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)ethyl 1,4-dihydropyridine-3-carboxylate
CID 23196621
(3-fluoro-2,6-dioxopyrimidin-1-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 23196632
[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-(1-methyl-4H-pyridin-3-yl)methyl] formate
CID 53977668
1-(3-Fluoro-2,6-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate
CID 88354690
1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 4H-pyridin-3-ylium-3-carboxylate
CID 88354970
1-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)ethyl 4H-pyridin-3-ylium-3-carboxylate
CID 88354979
ethyl (E)-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)prop-2-enoate
CID 5466945
3-methylideneoxolan-2-one;1H-pyrimidine-2,4-dione
CID 67610957

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate (CID 23196634) is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate is CC(OC(=O)C1=CNC=CC1)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate?
The InChIKey is NFJORTROAZZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-7(16-6-9(13)10(17)15-12(16)19)20-11(18)8-3-2-4-14-5-8/h2,4-7,14H,3H2,1H3,(H,15,17,19).
What are the key properties of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate?
1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate has a molecular weight of 281.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 23196634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).