2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine

C₆H₃Cl₂N₃CAS 90213-66-4188.01 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆H₃Cl₂N₃
Molar mass: 188.01 g/mol
Exact mass: 186.9704 Da
Melting point: 247–250 °C
logP: 2.22Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H302 Harmful if swallowed57.1% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

90213-66-4

SMILES

Clc1nc(Cl)c2ccnc-2[nH]1

InChIKey

GHXBPCSSQOKKGB-UHFFFAOYSA-N

InChI

InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

7H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro-
1H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro-
2,4-Dichloro-1H-pyrrolo[2,3-d]pyrimidine

Work with 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,6-Dichloropurine5451-40-153 % similar 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine3680-69-152 % similar 2-Chloroadenine1839-18-538 % similar 7-Chloro-2-methyl-1H-pyrrolo[2,3-C]pyridine874013-97-536 % similar 2,4-Dichloro-3-methylpyridine132097-09-734 % similar 2-Chlorobenzimidazole4857-06-134 % similar 5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine876343-82-733 % similar 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine882033-66-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,5-Dichloro-7H-pyrrolo[2,3-D]pyrimidine115093-90-8 5,7-Dichloro-1H-imidazo[4,5-b]pyridine24485-01-6 4,6-Dichloroimidazo[4,5-C]pyridine2589-12-0 5,7-Dichloro-imidazo[1,2-A]pyrimidine57473-32-2 5,7-Dichloropyrazolo[1,5-A]pyrimidine57489-77-7 2,4-Dichloro-5H-pyrrolo[3,2-D]pyrimidine63200-54-4 2,4-Dichloropyrrolo[2,1-f][1,2,4]triazine918538-05-3

Elsewhere

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