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296262-57-2 | 4-(6-Bromo-benzo[1,3]dioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid benzyl ester
CAS No: 296262-57-2 Catalog No: AG01F2KB MDL No:
Product Description
Catalog Number:
AG01F2KB
Chemical Name:
4-(6-Bromo-benzo[1,3]dioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid benzyl ester
CAS Number:
296262-57-2
Molecular Formula:
C20H17BrN2O5
Molecular Weight:
445.2634
IUPAC Name:
benzyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
InChI:
InChI=1S/C20H17BrN2O5/c1-11-17(19(24)26-9-12-5-3-2-4-6-12)18(23-20(25)22-11)13-7-15-16(8-14(13)21)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)
InChI Key:
ZVGURVBYAIYJJW-UHFFFAOYSA-N
SMILES:
O=C1NC(=C(C(N1)c1cc2OCOc2cc1Br)C(=O)OCc1ccccc1)C
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.032g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
445.269g/mol
Monoisotopic Mass:
444.032g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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