5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione

C8H9BrF3N3O2 — CID 63777448

IUPAC5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCC(F)(F)F)cc1Br
InChIInChI=1S/C8H9BrF3N3O2/c9-5-3-15(7(17)14-6(5)16)2-1-13-4-8(10,11)12/h3,13H,1-2,4H2,(H,14,16,17)
InChIKeyNCQMFJYKBDRJRH-UHFFFAOYSA-N
MW316.08 g/mol
LogP0.45
Rot. Bonds4

About 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione

5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione (PubChem CID 63777448) has the molecular formula C8H9BrF3N3O2 and a molecular weight of 316.08 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione
PubChem CID63777448
Molecular FormulaC8H9BrF3N3O2
Molecular Weight316.08 g/mol
Exact Mass314.98
IUPAC Name5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCC(F)(F)F)cc1Br
InChIInChI=1S/C8H9BrF3N3O2/c9-5-3-15(7(17)14-6(5)16)2-1-13-4-8(10,11)12/h3,13H,1-2,4H2,(H,14,16,17)
InChIKeyNCQMFJYKBDRJRH-UHFFFAOYSA-N
XLogP0.45
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione (CID 63777448) is 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCNCC(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione?
The InChIKey is NCQMFJYKBDRJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O2/c9-5-3-15(7(17)14-6(5)16)2-1-13-4-8(10,11)12/h3,13H,1-2,4H2,(H,14,16,17).
What are the key properties of 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione?
5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione has a molecular weight of 316.08 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63777448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).