4-(azepan-1-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine

Systemtic Name: 4-(azepan-1-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine Openeye Name: 4-(azepan-1-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine CAS Name: 4-(1-azepanyl)-N-[1-[(3-nitrophenyl)methyl]-3-pyrrolidinyl]-2-pyrimidinamine IUPAC Name: 4-(azepan-1-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine Traditional Name: [4-(azepan-1-yl)pyrimidin-2-yl]-[1-(3-nitrobenzyl)pyrrolidin-3-yl]amine Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=NC(=NC=C2)NC3CCN(C3)CC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=NC(=NC=C2)NC3CCN(C3)CC4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O2/c28-27(29)19-7-5-6-17(14-19)15-25-13-9-18(16-25)23-21-22-10-8-20(24-21)26-11-3-1-2-4-12-26/h5-8,10,14,18H,1-4,9,11-13,15-16H2,(H,22,23,24)