Free Chemical Databases
-
[Synonyms]
NSC58593
7153-07-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 283.15648 [g/mol] Molecular Formula C12H12Cl2N4 XLogP 2.8 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 17 Exact Mass 282.043902 MonoIsotopic Mass 282.043902 Topological Polar Surface Area 77.8 Heavy Atom Count 18 Formal Charge 0 Complexity 267 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: 6-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-2,4-diamine
Canonical SMILES: C1=CC(=C(C=C1CCC2=CC(=NC(=N2)N)N)Cl)Cl
InChI: InChI=1/C12H12Cl2N4/c13-9-4-2-7(5-10(9)14)1-3-8-6-11(15)18-12(16)17-8/
h2,4-6H,1,3H2,(H4,15,16,17,18)/f/h15-16H2
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