Free Chemical Databases
-
[Synonyms]
NSC676331
AIDS147062
AIDS-147062
NCI60_026947
6-Chloro-N~4~-((3-methylenecyclobutyl)methyl)-2,4-pyrimidinediamine
[Structure]
[ Properties Computed from Structure]
Molecular Weight 224.69002 [g/mol] Molecular Formula C10H13ClN4 XLogP 1.6 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 6 Exact Mass 224.082874 MonoIsotopic Mass 224.082874 Topological Polar Surface Area 63.8 Heavy Atom Count 15 Formal Charge 0 Complexity 238 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-chloro-N'-[(3-methylidenecyclobutyl)methyl]pyrimidine-2,4-diamine
Canonical SMILES: C=C1CC(C1)CNC2=CC(=NC(=N2)N)Cl
InChI: InChI=1/C10H13ClN4/c1-6-2-7(3-6)5-13-9-4-8(11)14-10(12)15-9/h4,7H,1-3,
5H2,(H3,12,13,14,15)/f/h13H,12H2
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