2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]phenyl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]phenyl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]phenyl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]phenyl]ethyl ester IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]phenyl]ethyl ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CC(=C2)CC3=CN=C(N=C3N)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CC(=C2)CC3=CN=C(N=C3N)C

InChI

InChI=1S/C21H23N3O3S/c1-15-6-8-20(9-7-15)28(25,26)27-11-10-17-4-3-5-18(12-17)13-19-14-23-16(2)24-21(19)22/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)