Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(2-Fluoro-phen-yl)-5-[(4-meth-oxy-phen-yl)amino-meth-yl]-6-methyl-2-phenyl-pyrimidin-4-amine.

ABSTRACT: The conformation of the title mol-ecule, C(25)H(23)FN(4)O, is mainly determined by an intra-molecular N-H?N hydrogen bond closing a six-membered ring and the dihedral angles between the pyrimidine ring and the three benzene rings which are 12.8?(2), 12.0?(2) and 86.1?(2)°. An intra-molecular N-H?F inter-action also occurs. The crystal stucture is stabilized by weak C-H?O and C-H?? inter-actions. An inter-molecular N-H?N inter-action is also observed.

SUBMITTER: Cieplik J

PROVIDER: S-EPMC3238833 | biostudies-other | 2011 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

N-(2-Fluoro-phen-yl)-5-[(4-meth-oxy-phen-yl)amino-meth-yl]-6-methyl-2-phenyl-pyrimidin-4-amine.

Cieplik Jerzy J Pluta Janusz J Bryndal Iwona I Lis Tadeusz T

Acta crystallographica. Section E, Structure reports online 20111105 Pt 12

The conformation of the title mol-ecule, C(25)H(23)FN(4)O, is mainly determined by an intra-molecular N-H⋯N hydrogen bond closing a six-membered ring and the dihedral angles between the pyrimidine ring and the three benzene rings which are 12.8 (2), 12.0 (2) and 86.1 (2)°. An intra-molecular N-H⋯F inter-action also occurs. The crystal stucture is stabilized by weak C-H⋯O and C-H⋯π inter-actions. An inter-molecular N-H⋯N inter-action is also observed. ...[more]

PMID: 22199686

Similar Datasets

N-(4-Meth-oxy-phen-yl)-6-methyl-2-phenyl-5-{[4-(tri-fluoro-meth-yl)anilino]meth-yl}pyrimidin-4-amine.

Project description:The title compound, C26H23F3N4O, crystallizes with two symmetry-independent mol-ecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the meth-oxy-phenyl ring. The -CF3 group of mol-ecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853?(4). The dihedral angles between the pyrimidine ring and the attached phenyl, meth-oxy-phenyl and tri-fluoro-methyl-phenyl rings are 8.1?(2), 37.5?(2) and 70.7?(2)°, respectively, in mol-ecule A, and 9.3?(2), 5.3?(2) and 79.7?(2)° in mol-ecule B. An intra-molecular N-H?N hydrogen bond occurs in each mol-ecule. In the crystal, two crystallographically independent mol-ecules associate into a dimer via a pair of N-H?N hydrogen bonds, with a resulting R 2 (2)(12) ring motif and ?-? stacking inter-actions [centroid-centroid distance = 3.517?(4)?Å] between the pyrimidine rings. For the A mol-ecules, there are inter-molecular C-H?O hydrogen bonds between an aryl C atom of meth-oxy-phenyl ring and a meth-oxy O atom of an adjacent mol-ecule. A similar inter-action is lacking in the B mol-ecules.

| S-EPMC3885078 | biostudies-literature

5-[(4-Eth-oxy-anilino)meth-yl]-N-(2-fluoro-phen-yl)-6-methyl-2-phenyl-pyrimidin-4-amine.

Project description:The asymmetric unit of the title compound, C(26)H(25)FN(4)O, consists of two symmetry-independent mol-ecules, denoted A and B. The conformation of each mol-ecule is mainly determined by an intra-molecular N-H?N hydrogen bond, which closes a six-membered ring. The dihedral angles between the pyrimidine ring and the phenyl, fluorophenyl and ethoxyphenyl rings are 15.4?(2), 28.4?(2) and 77.5?(2)°, respectively, in mol-ecule A, and 15.9?(2), 2.7?(2) and 61.8?(2)° in mol-ecule B. Inter-molecular N-H?N hydrogen bonds and ?-? stacking inter-actions between pyrimidine rings [centroid-centroid distance = 3.692?(4)?Å] connect mol-ecules A and B into dimers and C-H?O hydrogen bonds link the dimers into zigzag chains along [011]. The (4-eth-oxy-anilino)methyl group of the B mol-ecule is disordered over two sets of sites, the occupancy factor for the major component being 0.900?(2).

| S-EPMC3379319 | biostudies-literature

5-[(4-Fluoro-anilino)meth-yl]-6-methyl-N-(4-methyl-phen-yl)-2-phenyl-pyrimidin-4-amine.

Project description:In the title compound, C(25)H(23)FN(4), the pyrimidine ring makes dihedral angles of 11.3?(2), 24.5?(2) and 70.1?(2)° with the phenyl and two benzene rings, and the mol-ecular conformation is stabilized by an intra-molecular N-H?N hydrogen bond with an S(6) ring motif. In the crystal, a pair of weak C-H?F hydrogen bonds link two mol-ecules into an inversion dimer with an R(2) (2)(16) motif. In the dimer, there is also an inter-molecular ?-? stacking inter-action [centroid-centroid distance = 3.708?(4)?Å] between the fluorinated benzene rings. The dimers are further linked by a C-H?? inter-action, so forming a column along the c axis.

| S-EPMC3470299 | biostudies-literature

N-(3-Meth-oxy-phen-yl)-4-{4-methyl-2-[(meth-yl)(4-methyl-phen-yl)amino]-1,3-thia-zol-5-yl}pyrimidin-2-amine.

Project description:The asymmetric unit of the title compound, C(23)H(23)N(5)OS, contains two independent mol-ecules. In one mol-ecule, the thia-zole and pyrimidine rings are almost co-planar, making a dihedral angle of 2.48?(8)°. In the other mol-ecule, the corresponding dihedral angle is 12.82?(8)°. The crystal structure is stabilized by weak inter-molecular N-H?N and C-H?O inter-actions that extend along the b axis.

| S-EPMC3051738 | biostudies-literature

5-((Meth-oxy-imino)-{2-[(2-methyl-phen-oxy)meth-yl]phen-yl}meth-yl)-N-phenyl-1,3,4-oxa-diazol-2-amine.

Project description:In the title mol-ecule, C24H22N4O3, the plane of the oxa-diazole ring forms a dihedral angle of 32.41 (12)° with that of the phenyl ring and dihedral angles of 74.51 (10) and 56.38 (10)° with the planes of the benzene rings. In the crystal, pairs of N-H⋯N hydrogen bonds link molecules into inversion dimers featuring R 2 (2)(8) graph-set motifs.

| S-EPMC3998470 | biostudies-literature

Methyl N-({[2-(2-meth-oxy-acetamido)-4-(phenyl-sulfan-yl)phen-yl]amino}[(meth-oxy-carbonyl)imino]methyl)carbamate.

Project description:In the title compound, C(20)H(22)N(4)O(6)S, the phenyl and benzene rings form a dihedral angle of 58.75?(5)°. Intra-molecular N-H?O and N-H?N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, mol-ecules are linked via N-H?O, N-H?N, C-H?S and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane.

| S-EPMC3297308 | biostudies-literature

4-{4-Methyl-2-[(meth-yl)(2-methyl-phen-yl)amino]-1,3-thia-zol-5-yl}-N-(3-methyl-phen-yl)pyrimidin-2-amine.

Project description:In the title compound, C(23)H(23)N(5)S, the thia-zole ring and pyrimidine ring are almost coplanar, making a dihedral angle of 4.02?(9)°. in the crystal, weak inter-molecular N-H?N inter-actions link pairs of molecules into centrosymmetric dimers.

| S-EPMC3051713 | biostudies-literature

5-[(3,5-Dichloro-anilino)meth-yl]-N-(3,5-dichloro-phen-yl)-6-methyl-2-phenyl-pyrimidin-4-amine.

Project description:In the title compound, C24H18Cl4N4, the pyrimidine ring makes dihedral angles of 19.1 (2), 4.1 (2) and 67.5 (2)°, respectively, with phenyl and two benzene rings, and the mol-ecular conformation is stabilized by an intra-molecular N-H⋯N hydrogen bond closing a six-membered ring with an S(6) motif. In the crystal, a pair of inter-molecular N-H⋯N hydrogen bonds connect two mol-ecules, forming inversion dimers with R2(2)(12) motifs. C-H⋯π inter-actions links the dimers into a chain running along the a-axis direction. There are also π-π stacking inter-actions [centroid-centroid distance = 3.666 (4) Å] between the benzene rings of adjacent chains.

| S-EPMC3588999 | biostudies-literature

(E)-[({[(3-Methyl-phen-yl)meth-yl]sulfan-yl}methane-thio-yl)amino](1-phenyl-pentyl-idene)amine.

Project description:In the structure of the title compound, C(20)H(24)N(2)S(2), the central CN(2)S(2) atoms are planar (r.m.s. deviation = 0.0205?Å) but both benzene rings are twisted out of this plane forming dihedral angles of 23.03?(6) and 84.75?(4)° (tol-yl); the n-butyl group occupies a position normal to the plane [N-C-C-C torsion angle = -84.33?(16)°]. The conformation of the imine bond [1.2888?(18)?Å] is E. The syn arrangement of the thione S and amino H atoms enables the formation of N-H?S hydrogen bonds between centrosymmetrically related mol-ecules. These lead to eight-membered {?HNC=S}(2) synthons which are further stabilized by proximate C-H?S interactions. The resulting dimeric aggregates are connected into a supra-molecular chain along the c axis by C-H??(tol-yl) inter-actions.

| S-EPMC3120291 | biostudies-literature

N-Benzyl-N-methyl-3-phenyl-3-[4-(tri-fluoro-meth-yl)phen-oxy]propanamine (N-benzylflouoxetine).

Project description:In the title compound, C(24)H(24)F(3)NO, the N-benzyl derivative of fluoxetine {N-methyl-3-[4-(trifluoro-meth-yl)phen-oxy]-benzene-propanamine}, the three aromatic rings A, B and C are inclined to one another by 76.77?(12)° for A/B, 17.05?(14)° for A/C and 89.66?(14)° for B/C. In the crystal structure, mol-ecules are linked via C-H?? inter-actions to form one-dimensional chains propagating in the [010] direction.

| S-EPMC2979243 | 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