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Molecule
N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-Imidazol-1-Yl)-2-Pyrimidinyl]Amino]Ethyl]-3-Nitro-2,6-Pyridinediamine
CAS: 252935-94-7 · C20H17Cl2N9O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 252935-94-7
- Molecular Formula
- C20H17Cl2N9O2
- Molecular Mass
- 486.32 g/mol
Identifiers
CAS Registry Number
252935-94-7
SMILES
Nc1[nH]c(=NCCN=c2nc(-c3ccc(Cl)cc3Cl)c(-n3ccnc3)c[nH]2)ccc1[N+](=O)[O-]
InChI Key
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)
Names and Synonyms
- N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-Imidazol-1-Yl)-2-Pyrimidinyl]Amino]Ethyl]-3-Nitro-2,6-Pyridinediamine Systematic Name
- 2,6-Pyridinediamine, N6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro- Synonym
- N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine Synonym
- CHIR 98014 Synonym
- CT 98014 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.32 g/mol | CAS Common Chemistry |
| 486.32300000000015 g/mol | RDKit | |
| 486.323 g/mol | RDKit | |
| 487.325 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(N=C1N)NCCNC2=NC=C(C(=N2)C=3C=CC(Cl)=CC3Cl)N4C=NC=C4 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MDZCSIDIPDZWKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 156.17000000000002 Ų | RDKit |
| 156.17 Ų | RDKit | |
| 149.76 Ų | chempirical lib | |
| LogP | 2.8893000000000013 | RDKit |
| 2.8893 | RDKit | |
| Molar Refractivity | 123.88519999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 485.08822614400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 486.32 g/mol. Edit any field — others recompute live.
