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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
Names and Synonyms:
Bx-912
1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-
1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-4-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-
N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
BX 912
Identifiers:
SMILES:
OC(=Nc1cccc(Nc2ncc(Br)c(=NCCc3cnc[nH]3)[nH]2)c1)N1CCCC1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.36 g/mol | CAS Common Chemistry |
| 471.3630000000003 g/mol | RDKit | |
| 470.1178194560001 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 |
| 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 |
| LogP | 3.4236000000000013 | RDKit |
| Molar Refractivity | 119.26490000000001 | RDKit |
