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3-(4-Chloro-phen-yl)-2-(diisopropyl-amino)-1-benzofuro[3,2-d]pyrimidin-4(3H)-one.

ABSTRACT: 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 involving the furan, pyrimidinone and benzene rings are present [centroid-to-centroid distances in the range 3.258 (1)-3.870 (1) Å].

SUBMITTER: Liao QB

PROVIDER: S-EPMC2914975 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(2-Hydroxy-ethyl-amino)-3-phenyl-1-benzofuro[3,2-d]pyrimidin-4(3H)-one dichloro-methane hemisolvate.

Project description:In the title compound, C(18)H(15)N(3)O(3)·0.5CH(2)Cl(2), the fused ring benzofuro[2,3-d]pyrimidine system is essentially planar [maximum deviation 0.029?(1)?Å]. The planes of the pyrimidinone and phenyl rings are nearly perpendicular [dihedral angle = 87.50?(14)°]. The packing of the mol-ecules in the crystal structure is governed mainly by inter-molecular O-H?O and N-H?O hydrogen-bonding inter-actions and inter-molecular ?-? inter-actions between benzofuro[3,2-d]pyrimidine units [the interplanar distances are ca 3.4 and 3.5?Å, and the distances between adjacent ring centroids are in the range 3.64?(1)-3.76?(1)?Å]. The dichloromethane solvent molecule lies on a special position.

| S-EPMC2969675 | biostudies-literature

3-Phenyl-2-(prop-2-yn-yloxy)-1-benzofuro[3,2-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(19)H(12)N(2)O(3), the 1-benzofuro[3,2-d]pyrimidinone unit is approximately planar, the maximum deviation from the mean plane being 0.045 (1) Å. The attached phenyl ring makes a dihedral angle of 86.73 (6)° with the fused ring system. The packing of the mol-ecules in the crystal structure is mainly governed by C-H⋯π hydrogen-bonding inter-actions.

| S-EPMC2915206 | biostudies-literature

3,3'-(1,4-Phenyl-ene)bis-[2-(propyl-amino)-benzofuro[3,2-d]pyrimidin-4(3H)-one] ethanol disolvate.

Project description:The title compound, C(32)H(28)N(6)O(4)·2C(2)H(5)OH, consists of two 2-(propyl-amino)-benzofuro[3,2-d]pyrimidin-4(3H)-one units connected, via one of the pyrimidine N atoms, to a bridging benzene ring in the 1,4 positions. Two ethanol solvent mol-ecules are also present. The main mol-ecule lies on a center of symmetry located at the center of the benzene ring. The fused-ring system of the benzofuro[3,2-d]pyrimidine moiety is nearly planar (r.m.s. deviation = 0.016?Å) and forms a dihedral angle of 78.21?(7)° with the central benzene ring. The crystal structure features O-H?O and N-H?O inter-actions. The C atoms of the propyl-amino side chain in the main mol-ecule and the ethyl group in the solvent mol-ecule are disordered over two positions, with site-occupancy factors 0.34:0.66 and 0.42:0.58, respectively.

| S-EPMC3344434 | biostudies-other

3-(4-Chloro-phen-yl)quinazolin-4(3H)-one.

Project description:In the title compound, C(14)H(9)ClN(2)O, the quinazoline unit is essentially planar, with a mean deviation from the least-squares plane defined by the ten constituent ring atoms of 0.027 (2) Å. The dihedral angle between the mean plane of the quinazoline ring system and the 4-chloro-phenyl ring is 44.63 (5)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N and C-H⋯O hydrogen bonds, forming infinite chains of alternating R(2) (2)(6) dimers and R(2) (2)(14) ring motifs.

| S-EPMC3200588 | biostudies-literature

3-Butyl-2-propyl-amino-1-benzo-thieno[3,2-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(17)H(21)N(3)OS, the propyl and butyl groups are disordered over two positions; site occupation factors are 0.304?(10) and 0.696?(10). The three fused rings are coplanar. In the crystal structure, inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules. Further stability is provided by offset ?-? stacking inter-actions. Adjacent thienophene-pyrimidine and pyrimidine-benzene rings have centroid-centroid distances of 3.96?(1) and 3.55?(2)?Å, respectively.

| S-EPMC2915000 | biostudies-literature

2-(1H-Imidazol-1-yl)-3-isopropyl-1-benzothieno[3,2-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(16)H(14)N(4)OS, the three fused rings of the benzothieno[3,2-d]pyrimidinone unit are essentially coplanar, the maximum deviation from the mean plane being 0.067 (3) Å. The dihedral angle between the mean plane of the fused rings and the imidazole ring is 72.00 (3)°. Offset π-π stacking inter-actions involving the fused rings are effective in the stabilization of the crystal structure. The centroid-centroid distances between the thienophene and benzene rings, and between the pyrimidine and benzene rings are 3.67 (1) and 3.93 (1) Å, respectively. There are two intramolecular C-H⋯O interactions.

| S-EPMC2915283 | biostudies-literature

3-Isopropyl-2-(4-methoxy-phen-oxy)-1-benzo-furo[3,2-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(20)H(18)N(2)O(4), all non-H atoms of the three fused rings of the benzofuro[3,2-d]pyrimidine system are almost coplanar (r.m.s. deviation 0.021?Å). The dihedral angle between the fused ring system and the benzene ring is 1.47?(12)°. Intra-molecular and inter-molecular C-H?O hydrogen bonds together with weak C-H?? inter-actions stabilize the structure.

| S-EPMC2971295 | biostudies-literature

3'-(4-Chloro-benzo-yl)-4'-(4-chloro-phen-yl)-1'-methyl-spiro-[indoline-3,2'-pyrrolidin]-2-one.

Project description:In the title compound, C(25)H(20)Cl(2)N(2)O(2), the pyrrolidine ring adopts an envelope conformation and the best plane through the five ring atoms makes a dihedral angle of 87.03 (8)° with the indoline ring. Mol-ecules are connected by pairs of N-H⋯O hydrogen bonds into centrosymmetric dimers with an R(2) (2)(8) graph-set ring motif. C-H⋯O hydrogen bonds stabilize the crystal structure.

| S-EPMC3247512 | biostudies-literature

Crystal structures of <i>N</i>-(4-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide and <i>N</i>-(3-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.

Project description:The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (II), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each of the mol-ecules, in both (I) and (II), an intra-molecular N-H⋯N hydrogen bond forms an S(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol-ecules A and B, respectively, of compound (II). In the crystal of (I), mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via bifurcated N-H⋯O and C-H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane. In the crystal of (II), the A mol-ecules are linked through N-H⋯O and N-H⋯Cl hydrogen bonds, forming layers parallel to (100). The B mol-ecules are also linked by N-H⋯O and N-H⋯Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers of A and B mol-ecules are linked via N-H⋯N hydrogen bonds, forming a three-dimensional structure.

| S-EPMC5382600 | biostudies-literature

Diisopropyl [(benzoyl-amino)-(phen-yl)meth-yl]phospho-nate.

Project description:The title compound, C(20)H(26)NO(4)P, has been obtained by the reaction of benzoyl chloride and diisoprop-yl[amino-(phen-yl)meth-yl]phospho-nate. The dihedral angle between the planes of the benzoyl-amino group and the phenyl ring is 77.0?(2)°. The crystal structure is stabilized by strong inter-molecular N-H?O hydrogen bonds between the doubly bonded phosphoryl O atom and the amide N atom which link the mol-ecules into pairs about a center of symmetry.

| S-EPMC2968692 | biostudies-literature

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