[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

C29H22FN3O8 — CID 54206948

IUPAC[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Cc1ccccc1)Oc1ccnc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn(C4CCCO4)c3=O)c2)c1
InChIInChI=1S/C29H22FN3O8/c30-22-17-32(24-10-5-13-39-24)29(38)33(27(22)36)26(35)19-8-4-9-20(15-19)28(37)41-23-16-21(11-12-31-23)40-25(34)14-18-6-2-1-3-7-18/h1-4,6-9,11-12,15-17,24H,5,10,13-14H2
InChIKeyPTDSADORERLBLU-UHFFFAOYSA-N
MW559.51 g/mol
LogP2.91
Rot. Bonds7

About [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (PubChem CID 54206948) has the molecular formula C29H22FN3O8 and a molecular weight of 559.51 g/mol. Its IUPAC name is [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
PubChem CID54206948
Molecular FormulaC29H22FN3O8
Molecular Weight559.51 g/mol
Exact Mass559.14
IUPAC Name[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Cc1ccccc1)Oc1ccnc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn(C4CCCO4)c3=O)c2)c1
InChIInChI=1S/C29H22FN3O8/c30-22-17-32(24-10-5-13-39-24)29(38)33(27(22)36)26(35)19-8-4-9-20(15-19)28(37)41-23-16-21(11-12-31-23)40-25(34)14-18-6-2-1-3-7-18/h1-4,6-9,11-12,15-17,24H,5,10,13-14H2
InChIKeyPTDSADORERLBLU-UHFFFAOYSA-N
XLogP2.91
TPSA135.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate with MolForge

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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
(6-oxo-1H-pyridin-2-yl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
CID 22150232
[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
CID 19853307
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
(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
[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate
CID 52919001
5-fluoro-3-(hydroxymethyl)-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
CID 24773982
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
CID 57158578
2-[5-fluoro-2,6-dioxo-3-[(2S)-oxolan-2-yl]pyrimidin-1-yl]acetate
CID 7131417
(4-benzoyloxy-5-chloro-2-pyridinyl) 3-[5-fluoro-3-[(2R,4S,5R)-5-(hydroxymethyl)-2-methyl-4-thiophen-2-yloxyoxolan-2-yl]-2,6-dioxopyrimidine-1-carbonyl]benzoate
CID 67923449
[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
CID 18634771

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The IUPAC name of [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (CID 54206948) is [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The canonical SMILES for [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is O=C(Cc1ccccc1)Oc1ccnc(OC(=O)c2cccc(C(=O)n3c(=O)c(F)cn(C4CCCO4)c3=O)c2)c1.
What is the InChIKey of [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The InChIKey is PTDSADORERLBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O8/c30-22-17-32(24-10-5-13-39-24)29(38)33(27(22)36)26(35)19-8-4-9-20(15-19)28(37)41-23-16-21(11-12-31-23)40-25(34)14-18-6-2-1-3-7-18/h1-4,6-9,11-12,15-17,24H,5,10,13-14H2.
What are the key properties of [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
[4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate has a molecular weight of 559.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylacetyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 54206948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).