5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione

C13H7BrF2N2O2 — CID 44594485

IUPAC5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1C#CBr
InChIInChI=1S/C13H7BrF2N2O2/c14-4-3-9-7-18(13(20)17-12(9)19)6-8-1-2-10(15)11(16)5-8/h1-2,5,7H,6H2,(H,17,19,20)
InChIKeyJPUWIGKSFLONFJ-UHFFFAOYSA-N
MW341.11 g/mol
LogP1.57
Rot. Bonds2

About 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione

5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 44594485) has the molecular formula C13H7BrF2N2O2 and a molecular weight of 341.11 g/mol. Its IUPAC name is 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID44594485
Molecular FormulaC13H7BrF2N2O2
Molecular Weight341.11 g/mol
Exact Mass339.97
IUPAC Name5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1C#CBr
InChIInChI=1S/C13H7BrF2N2O2/c14-4-3-9-7-18(13(20)17-12(9)19)6-8-1-2-10(15)11(16)5-8/h1-2,5,7H,6H2,(H,17,19,20)
InChIKeyJPUWIGKSFLONFJ-UHFFFAOYSA-N
XLogP1.57
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione (CID 44594485) is 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1C#CBr.
What is the InChIKey of 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is JPUWIGKSFLONFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O2/c14-4-3-9-7-18(13(20)17-12(9)19)6-8-1-2-10(15)11(16)5-8/h1-2,5,7H,6H2,(H,17,19,20).
What are the key properties of 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 341.11 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 44594485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).