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102613-16-1 | 2,4(1H,3H)-Pyrimidinedione, 3-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoro-
CAS No: 102613-16-1 Catalog No: AG0007X8 MDL No:
Product Description
Catalog Number:
AG0007X8
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 3-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoro-
CAS Number:
102613-16-1
Molecular Formula:
C12H10BrFN2O3
Molecular Weight:
329.1218
IUPAC Name:
3-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C12H10BrFN2O3/c1-19-10-3-2-7(4-8(10)13)6-16-11(17)9(14)5-15-12(16)18/h2-5H,6H2,1H3,(H,15,18)
InChI Key:
YZAUGSTYMGFVRY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Br)Cn1c(=O)[nH]cc(c1=O)F
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.986g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.125g/mol
Monoisotopic Mass:
327.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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