chempirical

N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine

C20H17Cl2N9O2CAS 252935-94-7486.32 g/mol

Open in Covalent MOL file
NH2NHNNNClClNNHNN+OO−
Aryl halideNitroPrimary amine

Properties

Molecular formula
C20H17Cl2N9O2
Molar mass
486.32 g/mol
Exact mass
485.0882 Da
logP
2.89Crippen estimate
Polar surface area
156.2 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6

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
252935-94-7
SMILES
Nc1[nH]c(=NCCN=c2nc(-c3ccc(Cl)cc3Cl)c(-n3ccnc3)c[nH]2)ccc1[N+](=O)[O-]
InChIKey
MDZCSIDIPDZWKL-UHFFFAOYSA-N
InChI
InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)

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Names and synonyms

4 names
  • 2,6-Pyridinediamine, N6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-
  • CHIR 98014
  • CT 98014
  • 6-N-[2-[[4-(2,4-Dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

Work with N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine

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

Chir99021252917-06-938 % similar 2-Amino-3-nitro-6-(4-fluorobenzylamino)pyridine33400-49-635 % similar 2,4-Dichloronitrobenzene611-06-333 % similar 5-Chloro-2-nitroaniline1635-61-631 % similar

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

Elsewhere

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