Free Chemical Databases
-
[Synonyms]
NSC693624
NCI60_033520
[Structure]
[ Properties Computed from Structure]
Molecular Weight 310.74104 [g/mol] Molecular Formula C15H11ClN6 XLogP 3.1 H-Bond Donor 1 H-Bond Acceptor 6 Rotatable Bond Count 4 Tautomer Count 4 Exact Mass 310.073372 MonoIsotopic Mass 310.073372 Topological Polar Surface Area 76 Heavy Atom Count 22 Formal Charge 0 Complexity 365 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 6-chloro-N-[(phenyl-pyrimidin-2-ylmethylidene)amino]pyrimidin-4-amine
Canonical SMILES: C1=CC=C(C=C1)C(=NNC2=CC(=NC=N2)Cl)C3=NC=CC=N3
InChI: InChI=1/C15H11ClN6/c16-12-9-13(20-10-19-12)21-22-14(11-5-2-1-3-6-11)15-
17-7-4-8-18-15/h1-10H,(H,19,20,21)/f/h21H
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