chempirical

4-Chloro-5-phenyl-7H-pyrrolo[2,3-D]pyrimidine

C12H8ClN3CAS 208459-81-8229.67 g/mol

Open in Covalent MOL file
HNNNCl
Aryl halide

Properties

Molecular formula
C12H8ClN3
Molar mass
229.67 g/mol
Exact mass
229.0407 Da
logP
3.28Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
208459-81-8
SMILES
C1=CC=C(C=C1)C2=CNC3=C2C(=NC=N3)Cl
InChIKey
YDDOENFAKYOBJS-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClN3/c13-11-10-9(8-4-2-1-3-5-8)6-14-12(10)16-7-15-11/h1-7H,(H,14,15,16)

Weigh it out

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Work with 4-Chloro-5-phenyl-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

4,5-Dichloro-7H-pyrrolo[2,3-D]pyrimidine115093-90-856 % similar 4-Chloro-5-iodo-7H-pyrrol[2,3-D]pyrimidine123148-78-753 % similar 4-Chloro-5-methyl-7H-pyrrolo(2,3-d)pyrimidine1618-36-653 % similar 5-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine22276-95-553 % similar 4-Chloro-5-phenylthieno[2,3-D]pyrimidine182198-35-253 % similar 4-Chloro-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile24391-41-153 % similar 4-Chloro-7H-pyrrolo[2,3-D]pyrimidine-5-carbaldehyde908287-21-849 % similar 4-Chloro-7H-pyrrolo(2,3-d)pyrimidine-5-carboxylic acid186519-92-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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