Free Chemical Databases
-
[Synonyms]
NSC70962
7150-32-5
[Structure]
[ Properties Computed from Structure]
Molecular Weight 343.9942 [g/mol] Molecular Formula C11H5BrCl2N4 XLogP 4 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 2 Tautomer Count 3 Exact Mass 341.907464 MonoIsotopic Mass 341.907464 Topological Polar Surface Area 61.6 Heavy Atom Count 18 Formal Charge 0 Complexity 326 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-[(4-bromophenyl)amino]-2,6-dichloropyrimidine-5-carbonitrile
Canonical SMILES: C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)C#N)Br
InChI: InChI=1/C11H5BrCl2N4/c12-6-1-3-7(4-2-6)16-10-8(5-15)9(13)17-11(14)18-10/
h1-4H,(H,16,17,18)/f/h16H
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