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16597-41-4 | 5-Pyrimidinecarboxaldehyde, 2,4-diamino-6-[(4-bromophenyl)amino]-
CAS No: 16597-41-4 Catalog No: AG001WG3 MDL No:
Product Description
Catalog Number:
AG001WG3
Chemical Name:
5-Pyrimidinecarboxaldehyde, 2,4-diamino-6-[(4-bromophenyl)amino]-
CAS Number:
16597-41-4
Molecular Formula:
C11H10BrN5O
Molecular Weight:
308.1340
IUPAC Name:
2,4-diamino-6-(4-bromoanilino)pyrimidine-5-carbaldehyde
InChI:
InChI=1S/C11H10BrN5O/c12-6-1-3-7(4-2-6)15-10-8(5-18)9(13)16-11(14)17-10/h1-5H,(H5,13,14,15,16,17)
InChI Key:
NIDHVFUNUACGKH-UHFFFAOYSA-N
SMILES:
O=Cc1c(Nc2ccc(cc2)Br)nc(nc1N)N
NSC Number:
103524
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.007g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
308.139g/mol
Monoisotopic Mass:
307.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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