8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane

C14H8BrF4N3O3 — CID 54532060

IUPAC8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane
SMILESCc1cc(N2C(=O)C=C(F)N3C(=O)C(=O)N=C32)c(F)cc1Br.FCF
InChIInChI=1S/C13H6BrF2N3O3.CH2F2/c1-5-2-8(7(15)3-6(5)14)18-10(20)4-9(16)19-12(22)11(21)17-13(18)19;2-1-3/h2-4H,1H3;1H2
InChIKeyYXFSNZBFSPMKCW-UHFFFAOYSA-N
MW422.13 g/mol
LogP2.66
Rot. Bonds1

About 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane

8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane (PubChem CID 54532060) has the molecular formula C14H8BrF4N3O3 and a molecular weight of 422.13 g/mol. Its IUPAC name is 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane.

Molecular Properties

Compound Name8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane
PubChem CID54532060
Molecular FormulaC14H8BrF4N3O3
Molecular Weight422.13 g/mol
Exact Mass420.97
IUPAC Name8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane
SMILESCc1cc(N2C(=O)C=C(F)N3C(=O)C(=O)N=C32)c(F)cc1Br.FCF
InChIInChI=1S/C13H6BrF2N3O3.CH2F2/c1-5-2-8(7(15)3-6(5)14)18-10(20)4-9(16)19-12(22)11(21)17-13(18)19;2-1-3/h2-4H,1H3;1H2
InChIKeyYXFSNZBFSPMKCW-UHFFFAOYSA-N
XLogP2.66
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane?
The IUPAC name of 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane (CID 54532060) is 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane.
What is the SMILES notation for 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane?
The canonical SMILES for 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane is Cc1cc(N2C(=O)C=C(F)N3C(=O)C(=O)N=C32)c(F)cc1Br.FCF.
What is the InChIKey of 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane?
The InChIKey is YXFSNZBFSPMKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2N3O3.CH2F2/c1-5-2-8(7(15)3-6(5)14)18-10(20)4-9(16)19-12(22)11(21)17-13(18)19;2-1-3/h2-4H,1H3;1H2.
What are the key properties of 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane?
8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane has a molecular weight of 422.13 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane is sourced from PubChem (CID 54532060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).