2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; ethanedioic acid

Systemtic Name: 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; ethanedioic acid Openeye Name: 2-[3-(chroman-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; oxalic acid CAS Name: 2-[3-(3,4-dihydro-2H-1-benzopyran-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; oxalic acid IUPAC Name: 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; oxalic acid Traditional Name: 2-[3-(chroman-2-ylmethylamino)propylamino]-1H-pyrimidin-6-one; oxalic acid Formula: C40H50N8O16 MolecularWeight: 898.869

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2OC1CNCCCNC3=NC=CC(=O)N3.C1CC2=CC=CC=C2OC1CNCCCNC3=NC=CC(=O)N3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1CC2=CC=CC=C2OC1CNCCCNC3=NC=CC(=O)N3.C1CC2=CC=CC=C2OC1CNCCCNC3=NC=CC(=O)N3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/2C17H22N4O2.3C2H2O4/c2*22-16-8-11-20-17(21-16)19-10-3-9-18-12-14-7-6-13-4-1-2-5-15(13)23-14;3*3-1(4)2(5)6/h2*1-2,4-5,8,11,14,18H,3,6-7,9-10,12H2,(H2,19,20,21,22);3*(H,3,4)(H,5,6)