5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione

C13H13BrFN3O2 — CID 115909466

IUPAC5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc(F)c(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C13H13BrFN3O2/c1-17-7-8(12(19)18(2)13(17)20)6-16-9-3-4-11(15)10(14)5-9/h3-5,7,16H,6H2,1-2H3
InChIKeyUOEPCEPSDFCGJQ-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.60
Rot. Bonds3

About 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 115909466) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID115909466
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc(F)c(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C13H13BrFN3O2/c1-17-7-8(12(19)18(2)13(17)20)6-16-9-3-4-11(15)10(14)5-9/h3-5,7,16H,6H2,1-2H3
InChIKeyUOEPCEPSDFCGJQ-UHFFFAOYSA-N
XLogP1.60
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
CID 28613717
5-(anilinomethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 28610058
5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28619927
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478
5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 107787985
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
5-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43728868
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 104776000
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
3-bromo-4-fluoro-N-propylaniline
CID 104776158

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 115909466) is 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNc2ccc(F)c(Br)c2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is UOEPCEPSDFCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-17-7-8(12(19)18(2)13(17)20)6-16-9-3-4-11(15)10(14)5-9/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 342.17 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 115909466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).