N2-(3-methylbutyl)-5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine

Systemtic Name: N2-(3-methylbutyl)-5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzyl-1-piperidyl)-N2-isopentyl-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3-methylbutyl)-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperidino)-5-nitro-pyrimidin-2-yl]-isoamyl-amine Formula: C21H30N6O2 MolecularWeight: 398.5019

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)CCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H30N6O2/c1-15(2)8-11-23-21-24-19(22)18(27(28)29)20(25-21)26-12-9-17(10-13-26)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H3,22,23,24,25)