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

C28H19BrFN3O8 — CID 19853294

IUPAC(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c(Br)cn1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1
InChIInChI=1S/C28H19BrFN3O8/c29-19-14-31-22(13-21(19)40-26(36)16-6-2-1-3-7-16)41-27(37)18-9-4-8-17(12-18)24(34)33-25(35)20(30)15-32(28(33)38)23-10-5-11-39-23/h1-4,6-9,12-15,23H,5,10-11H2
InChIKeyFCDYZJHHUZOCKO-UHFFFAOYSA-N
MW624.38 g/mol
LogP3.74
Rot. Bonds6

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

(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (PubChem CID 19853294) has the molecular formula C28H19BrFN3O8 and a molecular weight of 624.38 g/mol. Its IUPAC name is (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
PubChem CID19853294
Molecular FormulaC28H19BrFN3O8
Molecular Weight624.38 g/mol
Exact Mass623.03
IUPAC Name(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c(Br)cn1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1
InChIInChI=1S/C28H19BrFN3O8/c29-19-14-31-22(13-21(19)40-26(36)16-6-2-1-3-7-16)41-27(37)18-9-4-8-17(12-18)24(34)33-25(35)20(30)15-32(28(33)38)23-10-5-11-39-23/h1-4,6-9,12-15,23H,5,10-11H2
InChIKeyFCDYZJHHUZOCKO-UHFFFAOYSA-N
XLogP3.74
TPSA135.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The IUPAC name of (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (CID 19853294) is (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The canonical SMILES for (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is O=C(Oc1cc(OC(=O)c2ccccc2)c(Br)cn1)c1cccc(C(=O)n2c(=O)c(F)cn(C3CCCO3)c2=O)c1.
What is the InChIKey of (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The InChIKey is FCDYZJHHUZOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrFN3O8/c29-19-14-31-22(13-21(19)40-26(36)16-6-2-1-3-7-16)41-27(37)18-9-4-8-17(12-18)24(34)33-25(35)20(30)15-32(28(33)38)23-10-5-11-39-23/h1-4,6-9,12-15,23H,5,10-11H2.
What are the key properties of (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
(4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate has a molecular weight of 624.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-5-bromo-2-pyridinyl) 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 19853294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).