Compound Summary for: CID 56688643

Molecular Formula: C21H24N4O2   Molecular Weight: 364.44086   InChIKey: AIWHAZCAYXMXFR-UHFFFAOYSA-N
Compound Information
CID 56688643
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 364.44086 [g/mol]
Molecular FormulaC21H24N4O2
XLogP3-AA3.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass364.189926
MonoIsotopic Mass364.189926
Topological Polar Surface Area50.7
Heavy Atom Count27
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Cation Count3
Feature 3D Ring Count4
Effective Rotor Count5.2
Conformer Sampling RMSD0.8
CID Conformer Count7
Descriptors
IUPAC Name6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-phenylquinazoline
InChIInChI=1S/C21H24N4O2/c1-24-9-11-25(12-10-24)21-16-13-18(26-2)19(27-3)14-17(16)22-20(23-21)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyAIWHAZCAYXMXFR-UHFFFAOYSA-N
Canonical SMILESCN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4
Isomeric SMILESCN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4
Old Version Substance Information