Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)imino-meth-yl]pyridinium chloride monohydrate.

ABSTRACT: The title compound, C(12)H(14)N(5)O(2) (+)·Cl(-)·H(2)O, is the monohydrate of the hydro-chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373?Å). In the crystal, N-H?O and N-H?Cl hydrogen bonds as well as C-H?O and C-H?Cl contacts connect the different entities into a three-dimensional network. The shortest centroid-centroid distance between two pyrimidine rings is 3.6364?(9)?Å.

SUBMITTER: Booysen I

PROVIDER: S-EPMC3200829 | biostudies-other | 2011 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)imino-meth-yl]pyridinium chloride monohydrate.

Booysen Irvin I Ismail Muhammed M Gerber Thomas T Hosten Eric E Betz Richard R

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

The title compound, C(12)H(14)N(5)O(2) (+)·Cl(-)·H(2)O, is the monohydrate of the hydro-chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373 Å). In the crystal, N-H⋯O and N-H⋯Cl hydrogen bonds as well as C-H⋯O and C-H⋯Cl contacts connect the different entities into a three-dimensional network. The shortest centroid-centroid distance between two pyrimidine rings is 3 ...[more]

PMID: 22065128

Similar Datasets

2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)imino-meth-yl]pyridinium bromide.

Project description:The title compound, C(12)H(14)N(5)O(2) (+)·Br(-), is the hydro-bromide salt of a Schiff base in which protonation has taken place at the pyridine N atom. This organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0448?Å). In the crystal, N-H?Br hydrogen bonds as well as C-H?O and C-H?Br inter-actions connect the mol-ecules, forming a three-dimensional network.

| S-EPMC3200889 | biostudies-other

2-Amino-pyridinium 5-(5-chloro-2,4-dinitro-phen-yl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-6-olate.

Project description:In the title mol-ecular salt, C(5)H(7)N(2) (+)·C(12)H(8)ClN(4)O(7) (-), the dihedral angle between the aromatic rings of the anion is 51.88?(6)°. One of the nitro groups is disordered over two orientations in a 0.710?(6):0.290?(6) ratio. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds, generating infinite ribbons extending along [100] which incorporate R(4) (4)(22) ring motifs. Weak C-H?O inter-actions also occur.

| S-EPMC3239101 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-1-naphth-yl)imidazolium chloride monohydrate.

Project description:In the title compound, C(13)H(15)N(2) (+)·Cl(-)·H(2)O, the ions and water mol-ecules are -connected by N-H⋯Cl, O-H⋯Cl, NH⋯Cl⋯HO, NH⋯Cl⋯HN and OH⋯Cl⋯HO inter-actions, forming discrete D(2) and D(2) (1)(3) chains, C(2) (1)(6) chains and R(4) (2)(8) rings, leading to a neutral two-dimensional network. The crystal structure is further stabilized by π-π stacking inter-actions [centroid-centroid distance = 3.652 (11) Å].

| S-EPMC3007880 | biostudies-literature

N,N',N''-Triphenyl-guanidinium 5-nitro-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-1-ide.

Project description:In the title compound, C(19)H(18)N(3) (+.)C(4)H(2)N(3)O(4) (-), the dihedral angles between the phenyl rings and the plane defined by the central guanidinium fragment are in the range 41.3?(1)-66.6?(1)°. The pyrimidine ring of the anion is distorted towards a boat conformation and the nitro group is rotated 11.4?(2)° out of the uracil plane. Hydrogen bonds assemble the ions in infinite helical chains along the b axis.

| S-EPMC2961510 | biostudies-literature

[(2R,3S,5R)-3-Acet-oxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-1-yl)-2,3,4,5-tetra-hydro-furan-2-yl]methyl acetate.

Project description:In the two independent but very similar mol-ecules (A and B) of the title compound, C(14)H(16)N(2)O(8), both six-membered pyrimidine rings are nearly planar [maximum deviations = 0.010?(3)?Å in A and 0.028?(3)?Å in B]. The five-membered furan-ose ring in mol-ecule A adopts an envelope conformation, while the same ring in mol-ecule B has a twisted conformation. In the crystal, the A mol-ecules are linked via a pair of inter-molecular N-H?O hydrogen bonds, forming dimers. Each A mol-ecule is further linked to a B mol-ecule via a second N-H?O hydrogen bond. There are also a number of C-H?·O inter-actions present, leading to the formation of a three-dimensional network.

| S-EPMC3247360 | biostudies-literature

1-(5-Amino-2,4-dinitro-phen-yl)pyridinium chloride monohydrate.

Project description:In the cation of the title hydrated salt, C(11)H(9)N(4)O(4) (+)·Cl(-)·H(2)O, the six-membered rings are inclined to each other at 79.0?(1)° and an intra-molecular N-H?O hydrogen bond occurs. In the crystal, N-H?Cl hydrogen bonds link two cations and two anions into centrosymmetric group, and O-H?Cl hydrogen bonds involving the water mol-ecules further link these groups into chains in [101]. An O-H?O inter-action is also present. The water mol-ecule is disordered over two sets of sites in a 0.555?(13):0.445?(13) ratio.

| S-EPMC3470313 | biostudies-literature

2,4-Dioxo-1-(prop-2-yn-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carbaldehyde.

Project description:In the crystal structure of the title compound, C(8)H(6)N(2)O(3), the mol-ecules are linked by a pairs of inter-molecular N-H?O hydrogen bonds, forming inversion dimers. The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083?(2)?Å for the O atom), and the linear propargyl group [C-C-C = 178.99?(19)°] makes a dihedral angle of 74.36?(13)° with the ring.

| S-EPMC3200754 | biostudies-literature

Pyridinium 5-[(1,3-diethyl-6-hydr-oxy-4-oxo-2-thioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)(2-methoxy-phen-yl)meth-yl]-1,3-diethyl-4,6-dioxo-2-thioxopyrimidin-5-ide.

Project description:1,3-Diethyl-2-thio-barbituric acid reacts with 2-anisaldehyde to form the Michael addition product 2-anisylbis(1,3-diethyl-2-thio-barbitur-5-yl)methanate, which crystallizes as the title pyridin-ium salt, C(5)H(6)N(+)·C(24)H(29)N(4)O(5)S(2) (-), when it reacts with the pyridine used to catalyse the reaction. There are two independent ion pairs in the crystal structure. The anion features a methine C atom connected to three six-membered rings; one of the rings carries a hydr-oxy group, which engages in hydrogen bonding with the carbonyl group belonging to another ring. The monoclinic unit cell emulates an ortho-rhom-bic unit cell, and is a twin with a minor twin component of 35%.

| S-EPMC2977388 | biostudies-literature

N-Cyclo-propyl-N-[2-(2,4-difluoro-phen-yl)-2-hy-droxy-1-(1H-1,2,4-triazol-1-yl)prop-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-1-yl)acetamide dichloro-methane 0.62-solvate.

Project description:In the title compound, C(21)H(22)F(2)N(6)O(4)·0.62CH(2)Cl(2), the difluoro-substituted benzene ring forms dihedral angles of 54.6?(3)° with the mean plane of the thymine ring and 50.9?(2)° with the triazole ring. The dihedral angle between the thymine and triazole rings is 7.4?(3)°. In the crystal, inter-molecular N-H?N and O-H?O hydrogen bonds link the main mol-ecules into chains along [10[Formula: see text]]. The CH(2)Cl(2) solvent mol-ecule was refined as partial occupancy over two sets of sites with refined occupancies of 0.308?(9) and 0.310?(8).

| S-EPMC3200716 | biostudies-literature

N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011?(2) and 0.023?(2)?Å in the two anions] are inclined to one another by 41.47?(9) and 45.12?(9)°. In the crystal, the anions are linked via strong N-H?O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H?O hydrogen bonds. The chains are linked via a number of C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3588294 | 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