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Home Halogens 1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

CAS No.:
57712-67-1
Catalog Number:
AG01A0KW
Molecular Formula:
C11H9BrN2O2
Molecular Weight:
281.1054
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Product Description
Catalog Number:
AG01A0KW
Chemical Name:
1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
CAS Number:
57712-67-1
Molecular Formula:
C11H9BrN2O2
Molecular Weight:
281.1054
MDL Number:
MFCD02929393
IUPAC Name:
1-benzyl-5-bromopyrimidine-2,4-dione
InChI:
InChI=1S/C11H9BrN2O2/c12-9-7-14(11(16)13-10(9)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15,16)
InChI Key:
NYNOBRTYKCVRJN-UHFFFAOYSA-N
SMILES:
Brc1cn(Cc2ccccc2)c(=O)[nH]c1=O
Properties
Complexity:
335  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.985g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
281.109g/mol
Monoisotopic Mass:
279.985g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
49.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Literature
Title Journal
LEA3D: a computer-aided ligand design for structure-based drug design. Journal of medicinal chemistry 20050407
Properties