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6-Benzyl-3-[(6-chloro-pyridin-3-yl)meth-yl]-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

ABSTRACT: The title compound, C(17)H(14)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit. Inter-molecular N-H⋯N and C-H⋯N hydrogen bonds contribute to the stability of the crystal structure. In addition, weak C-H⋯π and π-π stacking [centroid-centroid distances of 3.699 (8) and 3.699 (6) Å] interactions are observed.

SUBMITTER: Pan DF

PROVIDER: S-EPMC3238975 | biostudies-literature |

REPOSITORIES: biostudies-literature

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6-Allyl-3-(6-chloro-3-pyridylmeth-yl)-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

Project description:The title compound, C(13)H(12)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit, each with similar geometries. The dihedral angles between the triazole and pyrimidine rings are 0.45?(9) and 1.00?(10)° in the two mol-ecules. A number of N-H?N hydrogen bonds co-operate with C-H?N contacts, forming a supra-molecular array in the ab plane. C-H?? inter-actions are also present. One of the vinyl groups was found to be disordered so that the C(H)=CH(2) atoms were resolved over two positions with the major component having a site occupancy factor of 0.539?(4).

| S-EPMC2971826 | biostudies-other

6-Isopropyl-5-meth-oxy-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(14)H(15)N(5)O(2), the whole mol-ecule apart from the terminal C atoms of the isopropyl group is located on a crystallographic mirror plane. An intra-molecular C-H?N hydrogen-bonding inter-action may stabilize the mol-ecular conformation. The crystal packing features weak slipped ?-? inter-actions between the pyrimidine and the phenyl rings of symmetry-related mol-ecules [centroid-centroid distance = 3.746?(1)Å, slippage of 1.574?Å].

| S-EPMC3009167 | biostudies-literature

3-Benzyl-6-isopropyl-5-phen-oxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(20)H(19)N(5)O(2), all atoms of the 1,2,3-triazolo[4,5-d]pyrimidine ring system are essentially coplanar [maximum deviation = 0.015?(2)?Å], indicating the existence of a conjugate system in which each carbon and nitrogen atom is sp(2) hybridized and ten ? electrons (three from carbon atoms and seven from nitrogen atoms) constitute an aromatic heterocycle. The ring system forms dihedral angles of 68.37?(10) and 71.57?(9)° with the phenyl rings. The crystal packing is stabilized by van der Waals inter-actions and intermolecular C-H?? interactions.

| S-EPMC2971348 | biostudies-literature

3-Benzyl-6-butyl-5-propyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(18)H(23)N(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.032?(2)?Å, and forms a dihedral angle of 87.59?(15)° with the phenyl ring. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions into chains parallel to the c axis.

| S-EPMC3011388 | biostudies-other

6-Isopropyl-3-phenyl-5-(p-tol-yloxy)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one: whole-mol-ecule disorder.

Project description:The title compound, C(20)H(19)N(5)O(2), exhibits whole-mol-ecule disorder the refined ratios of the two components being 0.57?(2):0.43?(2). In the major component, the essentially planar [maximum deviation 0.033?(17)?Å] fused pyrimidine and triazole ring system forms a dihedral angle of 10.5?(3)° with the phenyl ring, while in the minor component of disorder this angle is 27.5?(5)°. The crystal structure is stabilized by ?-? stacking inter-actions between symmetry-related triazole and pyrimidine rings, with centroid-centroid distances of 3.594?(10)?Å.

| S-EPMC2971036 | biostudies-literature

6-Butyl-5-(4-methyl-phen-oxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021?(4)?Å] and forms dihedral angles of 41.17?(9) and 67.99?(8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions with an ccupancy ratio of 0.77:0.23. An intra-molecular C-H?O hydrogen-bonding inter-action stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked by inter-molecular C-H?O and C-H?N hydrogen bonds into a three-dimensional network. In addition, ?-? stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.545?(1)?Å.

| S-EPMC3009374 | biostudies-other

5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021?(4)?Å, and forms dihedral angles of 1.09?(9) and 87.74?(9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H?O and C-H?N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into chains parallel to the b axis. In addition, ?-? stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.600?(3)?Å.

| S-EPMC2970466 | biostudies-other

6-Butyl-5-(4-methoxy-phen-oxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:The asymmetric unit of the title compound, C(21)H(21)N(5)O(3), consists of two geometrically similar mol-ecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48?(18) and 1.34?(16)°, and the phenyl rings are twisted by 12.3?(1) and 8.7?(1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent mol-ecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39.

| S-EPMC2971827 | biostudies-other

2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole.

Project description:In the title compound, C(18)H(14)N(4)O, the mol-ecules are disordered about a crystallographic twofold axis, leading to 50:50 disorder of the O- and N-atom sites within the oxazole ring. As a consequence, symmetry-related oxazole C-N and C-O bonds are averaged. The oxazole ring makes a dihedral angle of 6.920?(1)° with the pyridyl ring in the 2-position and 60.960?(2)° with the pyridyl rings in the 4- and 5-positions.

| S-EPMC3379436 | biostudies-literature

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

Project description:In the title compound, C(19)H(19)N(3)OS(2), the thio-pyran ring adopts a twist-chair conformation and the pyrimidinone unit is essentially planar, with a mean deviation of 0.0497 Å. The thio-phene ring is essentially planar with a maximum deviation of 0.024 (2) Å, while the pyrrolidine ring exhibits an envelope conformation. The pyrimidinone and thio-phene rings are almost coplanar, forming a dihedral angle of 6.31 (15)°, while the dihedral angle between the mean planes of the phenyl ring and the pyrimidinone ring is 68.13 (10)°. In the crystal structure, adjacent mol-ecules are linked by C-H⋯O hydrogen bonds, forming a two-dimensional network in the ac plane.

| S-EPMC3007963 | biostudies-literature

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