[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C13H9BrFN3O5 — CID 23793931

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN3O5/c14-6-1-2-9(8(15)3-6)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22)
InChIKeyHBFMJMJECASNLK-UHFFFAOYSA-N
MW386.13 g/mol
LogP0.76
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 23793931) has the molecular formula C13H9BrFN3O5 and a molecular weight of 386.13 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID23793931
Molecular FormulaC13H9BrFN3O5
Molecular Weight386.13 g/mol
Exact Mass384.97
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN3O5/c14-6-1-2-9(8(15)3-6)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22)
InChIKeyHBFMJMJECASNLK-UHFFFAOYSA-N
XLogP0.76
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.13
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 23793931) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is HBFMJMJECASNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O5/c14-6-1-2-9(8(15)3-6)17-10(19)5-23-12(21)7-4-16-13(22)18-11(7)20/h1-4H,5H2,(H,17,19)(H2,16,18,20,22).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 386.13 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23793931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).