(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

C21H16FN3O7 — CID 22150232

IUPAC(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Oc1cccc(=O)[nH]1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1
InChIInChI=1S/C21H16FN3O7/c22-14-11-24(17-8-3-9-31-17)21(30)25(19(14)28)18(27)12-4-1-5-13(10-12)20(29)32-16-7-2-6-15(26)23-16/h1-2,4-7,10-11,17H,3,8-9H2,(H,23,26)
InChIKeyALDPOKWMPHVEJZ-UHFFFAOYSA-N
MW441.37 g/mol
LogP1.05
Rot. Bonds4

About (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (PubChem CID 22150232) has the molecular formula C21H16FN3O7 and a molecular weight of 441.37 g/mol. Its IUPAC name is (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
PubChem CID22150232
Molecular FormulaC21H16FN3O7
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Oc1cccc(=O)[nH]1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1
InChIInChI=1S/C21H16FN3O7/c22-14-11-24(17-8-3-9-31-17)21(30)25(19(14)28)18(27)12-4-1-5-13(10-12)20(29)32-16-7-2-6-15(26)23-16/h1-2,4-7,10-11,17H,3,8-9H2,(H,23,26)
InChIKeyALDPOKWMPHVEJZ-UHFFFAOYSA-N
XLogP1.05
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
CID 19853294
[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
CID 19853307
[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
CID 54206948
5-fluoro-1,3-bis[(2S)-oxolan-2-yl]pyrimidine-2,4-dione
CID 76969882
5-fluoro-3-(hydroxymethyl)-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
CID 24773982
2-[5-fluoro-2,6-dioxo-3-[(2S)-oxolan-2-yl]pyrimidin-1-yl]acetate
CID 7131417
(2-acetyloxy-5-chloro-4-pyridinyl) 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
CID 14918919
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71434333
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-[(2-chlorophenyl)methyl]-5-fluoro-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
CID 911393

Frequently Asked Questions

What is the IUPAC name of (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The IUPAC name of (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (CID 22150232) is (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The canonical SMILES for (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is O=C(Oc1cccc(=O)[nH]1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1.
What is the InChIKey of (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The InChIKey is ALDPOKWMPHVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O7/c22-14-11-24(17-8-3-9-31-17)21(30)25(19(14)28)18(27)12-4-1-5-13(10-12)20(29)32-16-7-2-6-15(26)23-16/h1-2,4-7,10-11,17H,3,8-9H2,(H,23,26).
What are the key properties of (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate has a molecular weight of 441.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 22150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).