5-[(5,6-dimethylpyridin-3-yl)methyl]-2-[4-(3-methoxypyridin-2-yl)butylamino]-1H-pyrimidin-6-one dihydrate

Systemtic Name: 5-[(5,6-dimethylpyridin-3-yl)methyl]-2-[4-(3-methoxypyridin-2-yl)butylamino]-1H-pyrimidin-6-one dihydrate Openeye Name: 5-[(5,6-dimethyl-3-pyridyl)methyl]-2-[4-(3-methoxy-2-pyridyl)butylamino]-1H-pyrimidin-6-one dihydrate CAS Name: 5-[(5,6-dimethyl-3-pyridinyl)methyl]-2-[4-(3-methoxy-2-pyridinyl)butylamino]-1H-pyrimidin-6-one dihydrate IUPAC Name: 5-[(5,6-dimethylpyridin-3-yl)methyl]-2-[4-(3-methoxypyridin-2-yl)butylamino]-1H-pyrimidin-6-one dihydrate Traditional Name: 5-[(5,6-dimethyl-3-pyridyl)methyl]-2-[4-(3-methoxy-2-pyridyl)butylamino]-1H-pyrimidin-6-one dihydrate Formula: C22H31N5O4 MolecularWeight: 429.51264

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=CC(=C1)CC2=CN=C(NC2=O)NCCCCC3=C(C=CC=N3)OC)C.O.O

Isomeric SMILES

CC1=C(N=CC(=C1)CC2=CN=C(NC2=O)NCCCCC3=C(C=CC=N3)OC)C.O.O

InChI

InChI=1S/C22H27N5O2.2H2O/c1-15-11-17(13-25-16(15)2)12-18-14-26-22(27-21(18)28)24-9-5-4-7-19-20(29-3)8-6-10-23-19;;/h6,8,10-11,13-14H,4-5,7,9,12H2,1-3H3,(H2,24,26,27,28);2*1H2