2-[2-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]-3-[cyano(phenyl)methyl]-1,3-diazinan-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: 2-[2-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]-3-[cyano(phenyl)methyl]-1,3-diazinan-1-yl]-2-phenyl-ethanenitrile Openeye Name: 2-[2-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]-3-[cyano(phenyl)methyl]hexahydropyrimidin-1-yl]-2-phenyl-acetonitrile CAS Name: 2-[2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[cyano(phenyl)methyl]-1,3-diazinan-1-yl]-2-phenylacetonitrile IUPAC Name: 2-[2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[cyano(phenyl)methyl]-1,3-diazinan-1-yl]-2-phenylacetonitrile Traditional Name: 2-[2-[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]-3-[cyano(phenyl)methyl]hexahydropyrimidin-1-yl]-2-phenyl-acetonitrile Formula: C31H33Cl2N5 MolecularWeight: 546.53322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N(CCCl)CCCl)C2N(CCCN2C(C#N)C3=CC=CC=C3)C(C#N)C4=CC=CC=C4

Isomeric SMILES

CC1=C(C=CC(=C1)N(CCCl)CCCl)C2N(CCCN2C(C#N)C3=CC=CC=C3)C(C#N)C4=CC=CC=C4

InChI

InChI=1S/C31H33Cl2N5/c1-24-21-27(36(19-15-32)20-16-33)13-14-28(24)31-37(29(22-34)25-9-4-2-5-10-25)17-8-18-38(31)30(23-35)26-11-6-3-7-12-26/h2-7,9-14,21,29-31H,8,15-20H2,1H3