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2-(Dibutyl-amino)-3-(4-fluoro-phen-yl)-5,6,7,8-tetra-hydro-7-methyl-6,8-di-phenyl-pyridine-[3',4':2,3]thieno[5,4-d]pyrimidin-4(3H)-one.

ABSTRACT: In the crystal structure of the title compound, C(36)H(39)FN(4)OS, the two fused rings of the thienopyrimidine system are coplanar. The 4-fluoro-phenyl ring is twisted with respect to the heterocyclic pyrimidinone ring by 67.21?(14)°. The piperidine ring shows a half-chair conformation. One of the n-butyl chains is disordered equally over two sites. The crystal packing is stabilized by C-H?O hydrogen bonds.

SUBMITTER: Zeng GP

PROVIDER: S-EPMC2960238 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

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2-(Dibutyl-amino)-3-(4-fluoro-phen-yl)-5,6,7,8-tetra-hydro-7-methyl-6,8-di-phenyl-pyridine-[3',4':2,3]thieno[5,4-d]pyrimidin-4(3H)-one.

Zeng Guo-Ping GP Li Qing Q Hu Yang-Gen YG

Acta crystallographica. Section E, Structure reports online 20080130 Pt 2

In the crystal structure of the title compound, C(36)H(39)FN(4)OS, the two fused rings of the thienopyrimidine system are coplanar. The 4-fluoro-phenyl ring is twisted with respect to the heterocyclic pyrimidinone ring by 67.21 (14)°. The piperidine ring shows a half-chair conformation. One of the n-butyl chains is disordered equally over two sites. The crystal packing is stabilized by C-H⋯O hydrogen bonds. ...[more]

PMID: 21201554

Similar Datasets

7-Benzyl-3-(4-fluoro-phen-yl)-2-propyl-amino-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(25)H(25)FN(4)OS, the thienopyrimidine fused-ring system is close to planar (r.m.s. deviation = 0.0089?Å), with a maximum deviation of 0.0261?(17)?Å for the N atom adjacent to the benzene ring. This thienopyrimidine fused-ring system forms dihedral angles of 64.73?(3) and 81.56?(5)° with the adjacent benzyl and fluoro-phenyl rings, respectively. Inter-molecular N-H?F and C-H?F hydrogen bonding, as well as C-F?? inter-actions [F?centroid = 3.449?(3)?Å; C-F?centroid = 91.87?(15)°], help to stabilize the crystal structure.

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7-Benzyl-3-(4-fluoro-phen-yl)-2-(pyrrol-idin-1-yl)-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(26)H(25)FN(4)OS, the thienopyrimidine fused-ring system is close to planar (r.m.s. deviation = 0.066 Å), with a maximum deviation of 0.1243 (17) Å for the N atom adjacent to the carbonyl group. This ring system forms dihedral angles of 67.5 (1) and 88.9 (1) ° with the adjacent six-membered rings. Inter-molecular C-H⋯O hydrogen bonding and C-H⋯π inter-actions help to stabilize the crystal structure.

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7-Benzyl-2-[(cyclo-propyl-meth-yl)amino]-3-phenyl-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

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7-Methyl-5,6,7,8-tetra-hydro-1-benzo-thieno[2,3-d]pyrimidin-4-amine.

Project description:In the title compound, C(11)H(13)N(3)S, two of the C atoms of the cyclo-hexene ring and the methyl group attached to it are disordered over two sets of sites in a 0.544?(2):0.456?(2) ratio. The benzothiene and pyrimidine rings are almost coplanar with an angular tilt of 2.371?(9)° between them. The thio-phene ring is essentially planar (r.m.s. deviation 0.05?Å), while the cyclo-hexene ring in both the major- and minor-occupancy conformers adopts a half-chair conformation. In the crystal structure, pairs of intermolecular N-H?N hydrogen bonds involving the amino groups result in centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(8) graph-set motif. Further, N-H?N hydrogen bonding generates a two-dimensional hydrogen-bonded network perpendicular to the ac plane and running along the diagonal of the ac plane.

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3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(20)H(22)N(2)O(2)S, the central thieno-pyrimidine ring system is essentially planar, with a maximum displacement of 0.023 (2) Å. The attached cyclo-hexene ring is disordered over two possible conformations, with an occupancy ratio of 0.776 (12):0.224 (12). Neither inter-molecular hydrogen-bonding inter-actions nor π-π stacking inter-actions are present in the crystal structure. The mol-ecular conformation and crystal packing are stabilized by three intra-molecular C-H⋯O hydrogen bonds and two C-H⋯π inter-actions.

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2-(4-Bromo-phen-oxy)-3-isopropyl-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(19)H(19)BrN(2)O(2)S, the central thieno-pyrim-idine ring system is essentially planar, with a maximum displacement of 0.068 (3) Å. The attached cyclo-hexene ring adopts a half-chair conformation. The molecular conformation and crystal packing are stabilized by three intra-molecular C-H⋯O hydrogen bonds and two C-H⋯π inter-actions.

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3,5,6-Trimethyl-thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(9)H(10)N(2)OS, the thienopyrimidine ring system is almost planar [greatest deviation from the mean plane = 0.0318 (13) Å for the S atom]. The crystal packing features C-H⋯O hydrogen bonds and π-π stacking inter-actions between inversion-related pairs of mol-ecules with a centroid-centroid distance of 3.530 (3) Å.

| S-EPMC3435752 | biostudies-literature

3-Phenyl-2-(piperidin-1-yl)-3,5,6,8-tetra-hydro-4H-thio-pyrano[3',4':2,3]thieno[5,4-d]pyrimidin-4-one.

Project description:In the title compound, C(20)H(21)N(3)OS(2), the piperidinyl ring has a distorted chair conformation. Weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. The crystal packing exhibits short inter-molecular S⋯S distances of 3.590 (2) Å.

| S-EPMC2959906 | biostudies-literature

7-Benzyl-3-(4-chloro-phen-yl)-2-isobutyl-amino-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(26)H(27)ClN(4)OS, the thienopyrimidine fused-ring system is close to coplanar (r.m.s. deviation = 0.0089?Å), with a maximum deviation of 0.0283?(17)?Å for the N atom adjacent to the benzene ring. This ring system forms dihedral angles of 83.51?(3) and 88.20?(5)° with the adjacent benzyl and phenyl rings, respectively. In the crystal, N-H?Cl inter-actions and C-H?O hydrogen bonds are observed.

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2-Dicyclo-hexyl-amino-3-phenyl-5,6-di-hydro-8H-thio-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(27)H(33)N(3)OS(2), the dihedral angle between the two fused rings of the thieno[3,2-d]pyrimidine system is 3.73?(9)°. The phenyl ring is twisted with respect to the pyrimidine ring [dihedral angle = 71.60?(10)°] and the thio-pyran ring shows an envelope conformation with the S atom as the flap. An intra-molecular C-H?O inter-action occurs. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds occur.

| S-EPMC3100021 | biostudies-literature

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