Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-(4,6-dichloro-1,3,5-triazin-2-yl-amino)acetate.

ABSTRACT: The title compound, C(6)H(6)Cl(2)N(4)O(2), was prepared by the nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine by glycine methyl ester hydro-chloride, and was isolated from the reaction by using flash chromatography. The crystal structure at 150 K reveals the presence two crystallographically independent mol-ecules in the asymmetric unit which differ in the orientation of the pendant methoxy-carbonyl group. Each mol-ecular unit is engaged in strong and highly directional N-H⋯N hydrogen-bonding inter-actions with a symmetry-related mol-ecule, forming supra-molecular dimers which act as the synthons in the crystal packing.

SUBMITTER: Vilela SM

PROVIDER: S-EPMC2977099 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

3-(4,6-Dichloro-1,3,5-triazin-2-yl)-2,2-dimethyl-1,3-oxazolidine.

Project description:In the title compound, C(8)H(10)Cl(2)N(4)O, the dichloro-substituted triazine ring and the quasi-plane of the five-membered dimethyl-substituted oxazolidine unit, in which the O atom lies 0.228 (1) Å out of the least-squares plane, are close to being coplanar [dihedral angle = 4.99 (10)°]. In the crystal, mol-ecules are linked by inter-molecular C-H⋯Cl inter-actions, forming chains extend along the a axis. Also present are weak π-π inter-actions between triazine rings [minimum ring centroid separation = 3.7427 (11) Å].

| S-EPMC3393952 | biostudies-literature

2,2'-{[4,6-Bis(octyl-amino)-1,3,5-triazin-2-yl]aza-nedi-yl}diethanol.

Project description:In the title compound, C(23)H(46)N(6)O(2), the two hy-droxy groups are located on opposite sides of the triazine ring. One of the hy-droxy groups links with the triazine N atom via an intra-molecular O-H?N hydrogen bond. Inter-molecular O-H?N and N-H?O hydrogen bonding is observed in the crystal structure. ?-? stacking is also observed between parallel triazine rings of adjacent mol-ecules, the centroid-centroid distance being 3.5944?(14)?Å.

| S-EPMC3295417 | biostudies-literature

Bis(4,4'-bipyrid-yl)bis{2-[4,6-bis-(carboxy-methyl-sulfan-yl)-1,3,5-triazin-2-ylsulfan-yl]acetato}zinc(II).

Project description:In the title compound, [Zn(C(9)H(8)N(3)O(6)S(3))(2)(C(10)H(8)N(2))(2)], the central Zn(II) ion, situated on a center of inversion, adopts an octa-hedral geometry coordinated by four O atoms from two carboxyl-ate groups and two carboxylic groups of two symmetry-related TTTA ligands and two N atoms from two bpy mol-ecules {TTTA is 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanedi-yl)]triacetic acid and bpy is 4,4'-bipyridine}. These mononuclear units are connected through complementary O-H⋯X hydrogen bonds, as well as through weak C-H⋯X (X = O and N) inter-actions, resulting in a three-dimensional supra-molecular architecture.

| S-EPMC2983928 | biostudies-literature

Bis(2,4,6-tri-amino-1,3,5-triazin-1-ium) 2-[bis-(carboxyl-atometh-yl)aza-nium-yl]acetate trihydrate.

Project description:The title compound, 2C3H7N6 (+)·C6H7NO6 (2-)·3H2O, was obtained by mixing melamine and nitrilo-tri-acetic acid in aqueous solution. There is proton transfer from the nitrilo-triacteic acid to melamine to produce two melaminium cations and an inter-nal proton transfer to generate the [HN(CH2COO)](2-) zwitterion. The melaminium cations are arranged in hydrogen-bonded tapes formed by N-H?N inter-actions. These tapes extend parallel to the [010] direction and are stacked parallel to the a axis at a mean separation of 3.3559?(11)?Å. Between these tapes lie the anions and lattice water mol-ecules. Further O-H?O and N-H?O hydrogen bonds exist between the water mol-ecules, the anions, and the melaminium cations, generating a three-dimensional array. The crystal examined was found to be twinned by a twofold rotation about the direct lattice direction [100]. The two twin components were present in the ratio 0.5918:0.4082?(14).

| S-EPMC3884332 | biostudies-literature

9-{4-[(E)-2-(4,6-Dimethyl-1,3,5-triazin-2-yl)ethen-yl]phen-yl}-9H-carbazole.

Project description:In the crystal structure of the title compound, C(25)H(20)N(4), the triazinyl ring is nearly coplanar with the planar (r.m.s. deviation = 0.028?Å) phenyl-ethenyl unit, the twist being only 5.8?(2)°; however, the planar carbazolyl unit (r.m.s. deviation = 0.008?Å) is twisted by 47.8?(1)° with respect to the phenyl-ethenyl unit. The nonplanar nature of the mol-ecule explains the phenomenon of light emission at short wavelengths in the solid state but at long wavelengths in solution.

| S-EPMC2970030 | biostudies-literature

Bis{μ-2-[(4,6-bis{(2-hydroxy-5-methylphenyl)[(pyridin-2-yl)methyl]amino}-1,3,5-triazin-2-yl)[(pyridin-2-yl-κN)methyl]amino-κN]-4-methyl-phenolato-1:2κO:O}bis-[(nitrato-κO,O')zinc]-acetonitrile-water (2/4/1).

Project description:The title compound, [Zn(2)(C(42)H(38)N(9)O(3))(2)(NO(3))(2)]·2CH(3)CN·0.5H(2)O, is a bis-phenolate-bridged dinuclear Zn(II) complex. The asymmetric unit comprises half the zinc complex (the full complex is completed by the application of a centre of inversion), one acetonitrile solvent mol-ecule and a quarter of a water mol-ecule (located on a twofold axis with half-occupancy; H atoms were not located for this mol-ecule). Each triazine-based multidentate ligand uses a phenolate group to bridge Zn(II) ions, generating a Zn(2)O(2) core. The Zn(II) ions are five-coordinate, with an additional long Zn-O contact [2.6465 (16) Å], and include a semi-bidentate nitrate ion and a N,N',O-tridentate mode of the ligand in the coordination sphere. Non-coordinating pyridine groups form intra-molecular O-H⋯N hydrogen bonds with phenol groups. As suggested by the short O⋯O donor-acceptor distances between the disordered water molecules and phenol O atoms, these groups also participate in hydrogen bonding.

| S-EPMC3274916 | biostudies-literature

4-Methyl-sulfanyl-6-(4-pyrid-yl)-1,3,5-triazin-2-amine.

Project description:In the title compound, C(9)H(9)N(5)S, the pyridyl and triazine rings make a dihedral angle of 4.8?(2)°. In the crystal, adjacent mol-ecules are bridged by an N-H?N hydrogen bond, forming a helical chain running along the b axis.

| S-EPMC3089193 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium tri-chloro-acetate monohydrate.

Project description:The asymmetric unit of the title mol-ecular salt, C4H8N5+·C2Cl3O2-·H2O, coomprises a 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium cation, a tri-chloro-acetate anion and a water mol-ecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water mol-ecule. The cations form centrosymmetric dimeric units through R22(8) N-H?N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R22(8) dual N-H?N hydrogen-bonding inter-actions. The water mol-ecule acts as a dual acceptor forming N-H?O hydrogen bonds between the amine groups of the cations, forming cyclic R23(8) motifs. The second H atom of the water mol-ecule also acts as a donor in an O-H?O hydrogen bond with the second carboxyl O atom, linking the chains along the b-axis direction. These interactions give rise to an overall three-dimensional supra-molecular structure. A Hirshfeld surface analysis was employed in order to study the inter-molecular inter-actions.

| S-EPMC6038629 | biostudies-literature

2-Amino-4,6-dimeth-oxy-pyrimidin-1-ium 2,2-dichloro-acetate.

Project description:In the title salt, C(6)H(10)N(3)O(2) (+)·C(2)HCl(2)O(2) (-), two cations and two anions are linked by N-H?O hydrogen bonds, forming chains along the c axis.

| S-EPMC3379456 | biostudies-literature

2-Amino-4-(4-bromo-phen-yl)-8-trifluoro-methyl-3,4-dihydropyrimido[1,2-a][1,3,5]triazin-6(5H)-one.

Project description:The title compound, C(13)H(9)BrF(3)N(5)O, crystallizes with two independent mol-ecules in the asymmetric unit. The pyrimidine rings of the mol-ecules are planar [maximum deviations 0.053?(3) and 0.012?(3)?Å], while the triazine rings adopt flattened half-boat conformations with the p-bromo-phenyl rings in the flagpole positions. The crystal packing is stabilized by a three-dimensional network of inter-molecular N-H?N, N-H?O and N-H?F hydrogen bonds.

| S-EPMC2969032 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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