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Molecule
Bx-912
CAS: 702674-56-4 · C20H23BrN8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 702674-56-4
- Molecular Formula
- C20H23BrN8O
- Molecular Mass
- 471.36 g/mol
Identifiers
CAS Registry Number
702674-56-4
SMILES
OC(=Nc1cccc(Nc2ncc(Br)c(=NCCc3cnc[nH]3)[nH]2)c1)N1CCCC1
InChI Key
DMMILYKXNCVKOJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)
Names and Synonyms
- Bx-912 Common Name
- 1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]- Synonym
- 1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-4-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]- Synonym
- N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide Synonym
- BX 912 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.36 g/mol | CAS Common Chemistry |
| 471.3630000000003 g/mol | RDKit | |
| 471.363 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/BX-912 | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=C(C1)NC2=NC=C(Br)C(=N2)NCCC3=CN=CN3)N4CCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28) | CAS Common Chemistry |
| InChI Key | InChIKey=DMMILYKXNCVKOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | BX 912 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.58 Ų | RDKit |
| 108.74 Ų | chempirical lib | |
| LogP | 3.4236000000000013 | RDKit |
| 3.4236 | RDKit | |
| Molar Refractivity | 119.26490000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 470.1178194560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 471.36 g/mol. Edit any field — others recompute live.
