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300690-15-7 | 4-(6-Bromo-benzo[1,3]dioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid butyl ester
CAS No: 300690-15-7 Catalog No: AG01F2KX MDL No:
Product Description
Catalog Number:
AG01F2KX
Chemical Name:
4-(6-Bromo-benzo[1,3]dioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid butyl ester
CAS Number:
300690-15-7
Molecular Formula:
C17H19BrN2O5
Molecular Weight:
411.2472
IUPAC Name:
butyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
InChI:
InChI=1S/C17H19BrN2O5/c1-3-4-5-23-16(21)14-9(2)19-17(22)20-15(14)10-6-12-13(7-11(10)18)25-8-24-12/h6-7,15H,3-5,8H2,1-2H3,(H2,19,20,22)
InChI Key:
XAYLFDUIELCGDD-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C1=C(C)NC(=O)NC1c1cc2OCOc2cc1Br
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.048g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.252g/mol
Monoisotopic Mass:
410.048g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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