3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione

C13H11BrF2N2O2 — CID 106269515

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2c(F)ccc(Br)c2F)c1=O
InChIInChI=1S/C13H11BrF2N2O2/c1-2-17-6-5-11(19)18(13(17)20)7-8-10(15)4-3-9(14)12(8)16/h3-6H,2,7H2,1H3
InChIKeyFJBFEYNEOLKYNL-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.12
Rot. Bonds3

About 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione

3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione (PubChem CID 106269515) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
PubChem CID106269515
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2c(F)ccc(Br)c2F)c1=O
InChIInChI=1S/C13H11BrF2N2O2/c1-2-17-6-5-11(19)18(13(17)20)7-8-10(15)4-3-9(14)12(8)16/h3-6H,2,7H2,1H3
InChIKeyFJBFEYNEOLKYNL-UHFFFAOYSA-N
XLogP2.12
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-4-fluorobenzamide
CID 63810922
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 106270643
3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 113455683
3-[(2-amino-6-bromophenyl)methyl]-1-propylpyrimidine-2,4-dione
CID 63799455
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
CID 114166476
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800345
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylimidazole
CID 106269522
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
3-butyl-1-ethylpyrimidine-2,4-dione
CID 63812534
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoroindole
CID 106270507
3-[2-(4-bromoanilino)ethyl]-1-ethylpyrimidine-2,4-dione
CID 63812354

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione (CID 106269515) is 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2c(F)ccc(Br)c2F)c1=O.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The InChIKey is FJBFEYNEOLKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c1-2-17-6-5-11(19)18(13(17)20)7-8-10(15)4-3-9(14)12(8)16/h3-6H,2,7H2,1H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione has a molecular weight of 345.14 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 106269515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).