4-(3-methoxy-4-propoxy-phenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate

Systemtic Name: 4-(3-methoxy-4-propoxy-phenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate Openeye Name: 4-(3-methoxy-4-propoxy-phenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate CAS Name: 4-(3-methoxy-4-propoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate IUPAC Name: 4-(3-methoxy-4-propoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate Traditional Name: 4-(3-methoxy-4-propoxy-phenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one hydrate Formula: C30H40N6O11 MolecularWeight: 660.6722

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)[N+](=O)[O-])OC.CCCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)[N+](=O)[O-])OC.O

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)[N+](=O)[O-])OC.CCCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)[N+](=O)[O-])OC.O

InChI

InChI=1S/2C15H19N3O5.H2O/c2*1-4-7-23-11-6-5-10(8-12(11)22-3)13-14(18(20)21)9(2)16-15(19)17-13;/h2*5-6,8,13H,4,7H2,1-3H3,(H2,16,17,19);1H2