2-(3-piperazin-1-ylpropylsulfanyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine

Systemtic Name: 2-(3-piperazin-1-ylpropylsulfanyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine Openeye Name: 2-(3-piperazin-1-ylpropylsulfanyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine CAS Name: 2-[3-(1-piperazinyl)propylthio]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine IUPAC Name: 2-(3-piperazin-1-ylpropylsulfanyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-4,6-diamine Traditional Name: [6-amino-2-(3-piperazinopropylthio)-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine Formula: C21H32N6O3S MolecularWeight: 448.58218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(N=C2N)SCCCN3CCNCC3)N

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(N=C2N)SCCCN3CCNCC3)N

InChI

InChI=1S/C21H32N6O3S/c1-28-16-12-14(13-17(29-2)18(16)30-3)11-15-19(22)25-21(26-20(15)23)31-10-4-7-27-8-5-24-6-9-27/h12-13,24H,4-11H2,1-3H3,(H4,22,23,25,26)