N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxy-phenyl]-2-methylsulfanyl-pyrimidin-4-amine

Systemtic Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxy-phenyl]-2-methylsulfanyl-pyrimidin-4-amine Openeye Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxy-phenyl]-2-methylsulfanyl-pyrimidin-4-amine CAS Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxyphenyl]-2-(methylthio)-4-pyrimidinamine IUPAC Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxyphenyl]-2-methylsulfanylpyrimidin-4-amine Traditional Name: bis(2-chloroethyl)-[2-methoxy-5-[[2-(methylthio)pyrimidin-4-yl]amino]benzyl]amine Formula: C17H22Cl2N4OS MolecularWeight: 401.35378

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC2=NC(=NC=C2)SC)CN(CCCl)CCCl

Isomeric SMILES

COC1=C(C=C(C=C1)NC2=NC(=NC=C2)SC)CN(CCCl)CCCl

InChI

InChI=1S/C17H22Cl2N4OS/c1-24-15-4-3-14(21-16-5-8-20-17(22-16)25-2)11-13(15)12-23(9-6-18)10-7-19/h3-5,8,11H,6-7,9-10,12H2,1-2H3,(H,20,21,22)