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7356-33-4 | 5-{[5-bromo-6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}pyrimidine-2,4(1h,3h)-dione
CAS No: 7356-33-4 Catalog No: AG005COX MDL No:
Product Description
Catalog Number:
AG005COX
Chemical Name:
5-{[5-bromo-6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}pyrimidine-2,4(1h,3h)-dione
CAS Number:
7356-33-4
Molecular Formula:
C9H7BrClN5O2S
Molecular Weight:
364.6062
IUPAC Name:
5-[(5-bromo-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C9H7BrClN5O2S/c1-19-9-14-5(11)4(10)6(15-9)13-3-2-12-8(18)16-7(3)17/h2H,1H3,(H,13,14,15)(H2,12,16,17,18)
InChI Key:
CEQJPHHLURECQL-UHFFFAOYSA-N
SMILES:
CSc1nc(Nc2c[nH]c(=O)[nH]c2=O)c(c(n1)Cl)Br
NSC Number:
56287
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.919g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
364.602g/mol
Monoisotopic Mass:
362.919g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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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