N-methyl-N-[1-[2-[(6-oxidanylidene-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]-1,4-benzodioxine-5-carboxamide hydrate

Systemtic Name: N-methyl-N-[1-[2-[(6-oxidanylidene-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]-1,4-benzodioxine-5-carboxamide hydrate Openeye Name: N-methyl-N-[1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-piperidyl]-1,4-benzodioxine-5-carboxamide hydrate CAS Name: N-methyl-N-[1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-piperidinyl]-1,4-benzodioxin-5-carboxamide hydrate IUPAC Name: N-methyl-N-[1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]-1,4-benzodioxine-5-carboxamide hydrate Traditional Name: N-[1-[2-[(6-keto-1H-pyrimidin-2-yl)amino]ethyl]-4-piperidyl]-N-methyl-1,4-benzodioxin-5-carboxamide hydrate Formula: C21H27N5O5 MolecularWeight: 429.46958

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(CC1)CCNC2=NC=CC(=O)N2)C(=O)C3=C4C(=CC=C3)OC=CO4.O

Isomeric SMILES

CN(C1CCN(CC1)CCNC2=NC=CC(=O)N2)C(=O)C3=C4C(=CC=C3)OC=CO4.O

InChI

InChI=1S/C21H25N5O4.H2O/c1-25(20(28)16-3-2-4-17-19(16)30-14-13-29-17)15-6-10-26(11-7-15)12-9-23-21-22-8-5-18(27)24-21;/h2-5,8,13-15H,6-7,9-12H2,1H3,(H2,22,23,24,27);1H2