In the mol-ecule of the title compound, C(22)H(22)ClN(3)O(2), the three fused rings of the benzofuro[3,2-d]pyrimidine system are almost coplanar. This ring system is oriented with respect to the substituted benzene ring at a dihedral angle of 79.05 (3)°. Intra-molecular C-H⋯N hydrogen bonding results in the formation of a six-membered ring. In the crystal structure, π-π stacking inter-actions i...

In the title compound, C(5)H(8)N(3)O(+)·ClO(4) (-)·C(5)H(7)N(3)O·H(2)O, each perchlorate anion is paired with a protonated cationic 2-amino-6-methyl-pyrimidin-4(1H)-one and another non-protonated entity of the same organic pyrimidinone. The crystal structure is stabilized by N-H⋯O(org), N-H⋯O(water), N-H⋯O(ClO4), O-H⋯O(ClO4), N-H⋯N and C-H⋯O(ClO4) hydrogen bonds between the anions, organic enti...

In the present of methylimidazolium hydrogen sulfate, the synthesis of arylidene heterobicyclic pyrimidinones is studied by condensation of aromatic aldehyde, cyclopentanone, and urea or thiourea. Using solvent-free conditions, non-toxic and inexpensive materials, simple and clean work-up, short reaction times and good yields of the products are the advantages of this method.

Since increasing evidence indicates that combination modality of cancer treatment is preferable, and a series of 5-halo-6-phenyl pyrimidinones has been found to induce interferon production and to stimulate a variety of immune responses, several were tested alone or in combination with cyclophosphamide (CY) against B16 melanoma and P388 leukemia. Thus far, 2-amino5-bromo-6-(3-fluorophenyl)-4(3H...

1, 4-Diazabicyclo [2.2.2] octane (DABCO) was employed as a catalyst for one-pot synthesis of pyrano[2,3-d] pyrimidinone derivatives and MWNT- pyrimidinones from condensation reactions of aromatic aldehydes, malononitrile and thiobarbituric acid and MWNT-COCl . This method delivers the advantages of a simple method, environment friendly procedure, mild reaction conditions and high returns. The m...

In the title mol-ecule, C(16)H(14)ClN(3)O(2), the dihedral angle between the chloro-phenyl and pyrimidinone rings is 14.8 (1)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.8 (1)°. In the crystal structure, intra-molecular N-H⋯O hydrogen bonds, together with inter-molecular O-H⋯O hydrogen-bonding inter-actions, are present.

Three-state conical intersections have been located and characterized for cytosine and its analog 5-methyl-2-pyrimidinone using multireference configuration-interaction ab initio methods. The potential energy surfaces for each base contain three different three-state intersections: two different S(0)-S(1)-S(2) intersections (gs/pi pi(*)/n(N)pi(*) and gs/pi pi(*)/n(O)pi(*)) and an S(1)-S(2)-S(3)...

In the title compound, C(20)H(15)N(3)O(2)·C(18)H(15)OP, the pyrimidinone heterocycle and the fused phenyl ring are inclined at 1.92 (7)°. Only the hy-droxy group is involved in hydrogen bonding, whereas the amino group is shielded from potential acceptors.