N-[(6-bromanyl-3,4-dihydro-2H-chromen-2-yl)methyl]-N'-pyrimidin-2-yl-propane-1,3-diamine; ethanedioic acid

Systemtic Name: N-[(6-bromanyl-3,4-dihydro-2H-chromen-2-yl)methyl]-N'-pyrimidin-2-yl-propane-1,3-diamine; ethanedioic acid Openeye Name: N-[(6-bromochroman-2-yl)methyl]-N'-pyrimidin-2-yl-propane-1,3-diamine; oxalic acid CAS Name: N-[(6-bromo-3,4-dihydro-2H-1-benzopyran-2-yl)methyl]-N'-(2-pyrimidinyl)propane-1,3-diamine; oxalic acid IUPAC Name: N-[(6-bromo-3,4-dihydro-2H-chromen-2-yl)methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine; oxalic acid Traditional Name: (6-bromochroman-2-yl)methyl-[3-(2-pyrimidylamino)propyl]amine; oxalic acid Formula: C21H25BrN4O9 MolecularWeight: 557.3486

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)Br)OC1CNCCCNC3=NC=CC=N3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1CC2=C(C=CC(=C2)Br)OC1CNCCCNC3=NC=CC=N3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H21BrN4O.2C2H2O4/c18-14-4-6-16-13(11-14)3-5-15(23-16)12-19-7-1-8-20-17-21-9-2-10-22-17;2*3-1(4)2(5)6/h2,4,6,9-11,15,19H,1,3,5,7-8,12H2,(H,20,21,22);2*(H,3,4)(H,5,6)