Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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.

SUBMITTER: Hu HJ

PROVIDER: S-EPMC3344049 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

Hu Hai-Jun HJ Chen Hong H

Acta crystallographica. Section E, Structure reports online 20120317 Pt 4

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⋯π inter-actions [F⋯centroid = 3.449 (3) Å; C-F⋯centroid = 91.87 ...[more]

PMID: 22589958

Similar Datasets

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.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(26)H(26)N(4)OS. In each mol-ecule, the thienopyrimidine fused-ring system is essentially planar with a maximum deviation of 0.0409?(18) for the N atom. In one mol-ecule, this ring system forms diherdral angles of 84.8?(1) and 67.6?(1)° with the adjacent phenyl and benzyl rings, respectively, while the corresponding angles in the other mol-ecule are 77.9?(1) and 66.5?(1)°.

| S-EPMC3213622 | biostudies-literature

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?? inter-actions help to stabilize the crystal structure.

| S-EPMC3200784 | 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.

| S-EPMC3297883 | biostudies-other

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.

Project description: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.

| S-EPMC2960238 | biostudies-literature

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

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.

| S-EPMC3151862 | biostudies-other

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

Crystal structure of ethyl 2-phenyl-4-(prop-2-yn-1-yl-oxy)-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7-carboxyl-ate.

Project description:In the title compound, C21H19N3O3S, the 5,6,7,8-tetra-hydro-pyridine ring adopts a half-chair conformation. The fused-thieno[2,3-d]pyrimidine ring system is essentially planar (r.m.s. deviation = 0.001?Å) and forms a dihedral angle of 2.66?(6)° with the attached phenyl ring. The three-dimensional crystal packing is stabilized by C-H?O and C-H?N hydrogen bonds and C-H?? inter-actions.

| S-EPMC4645036 | biostudies-literature

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.

| S-EPMC2960130 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data