(2R)-3-[5-chloranyl-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-2-(6-methyl-4-oxidanylidene-1H-quinazolin-2-yl)-3-oxidanylidene-propanenitrile

Systemtic Name: (2R)-3-[5-chloranyl-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-2-(6-methyl-4-oxidanylidene-1H-quinazolin-2-yl)-3-oxidanylidene-propanenitrile Openeye Name: (2R)-3-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-2-(6-methyl-4-oxo-1H-quinazolin-2-yl)-3-oxo-propanenitrile CAS Name: (2R)-3-[5-chloro-2-(4-methyl-1-piperazin-4-iumyl)-4-pyrimidinyl]-2-(6-methyl-4-oxo-1H-quinazolin-2-yl)-3-oxopropanenitrile IUPAC Name: (2R)-3-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-2-(6-methyl-4-oxo-1H-quinazolin-2-yl)-3-oxopropanenitrile Traditional Name: (2R)-3-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-3-keto-2-(4-keto-6-methyl-1H-quinazolin-2-yl)propionitrile Formula: C21H21ClN7O2+ MolecularWeight: 438.89014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC(=NC2=O)C(C#N)C(=O)C3=NC(=NC=C3Cl)N4CC[NH+](CC4)C

Isomeric SMILES

CC1=CC2=C(C=C1)NC(=NC2=O)[C@@H](C#N)C(=O)C3=NC(=NC=C3Cl)N4CC[NH+](CC4)C

InChI

InChI=1S/C21H20ClN7O2/c1-12-3-4-16-13(9-12)20(31)27-19(25-16)14(10-23)18(30)17-15(22)11-24-21(26-17)29-7-5-28(2)6-8-29/h3-4,9,11,14H,5-8H2,1-2H3,(H,25,27,31)/p+1/t14-/m0/s1