2-(4-phenylbutylamino)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one dihydrate

Systemtic Name: 2-(4-phenylbutylamino)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one dihydrate Openeye Name: 2-(4-phenylbutylamino)-5-(3-pyridylmethyl)-1H-pyrimidin-6-one dihydrate CAS Name: 2-(4-phenylbutylamino)-5-(3-pyridinylmethyl)-1H-pyrimidin-6-one dihydrate IUPAC Name: 2-(4-phenylbutylamino)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one dihydrate Traditional Name: 2-(4-phenylbutylamino)-5-(3-pyridylmethyl)-1H-pyrimidin-6-one dihydrate Formula: C20H26N4O3 MolecularWeight: 370.44544

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCNC2=NC=C(C(=O)N2)CC3=CN=CC=C3.O.O

Isomeric SMILES

C1=CC=C(C=C1)CCCCNC2=NC=C(C(=O)N2)CC3=CN=CC=C3.O.O

InChI

InChI=1S/C20H22N4O.2H2O/c25-19-18(13-17-10-6-11-21-14-17)15-23-20(24-19)22-12-5-4-9-16-7-2-1-3-8-16;;/h1-3,6-8,10-11,14-15H,4-5,9,12-13H2,(H2,22,23,24,25);2*1H2