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4-Amino-2-Bromo-5-Pyrimidinecarbonitrile
CAS: 94741-70-5 | C5H3BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94741-70-5
Molecular Formula:
C5H3BrN4
Molecular Mass:
199.01 g/mol
Names and Synonyms:
4-Amino-2-Bromo-5-Pyrimidinecarbonitrile
5-Pyrimidinecarbonitrile, 4-amino-2-bromo-
4-Amino-2-bromo-5-pyrimidinecarbonitrile
4-Amino-2-bromopyrimidine-5-carbonitrile
Identifiers:
SMILES:
N#Cc1c[nH]c(Br)nc1=N
InChI:
InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
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 | 199.01 g/mol | CAS Common Chemistry |
| 199.011 g/mol | RDKit | |
| 197.954108196 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(Br)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CXYLLFGNJJCGHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-bromo-5-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.32 Ų | RDKit |
| LogP | 0.52335 | RDKit |
| Molar Refractivity | 36.85739999999999 | RDKit |
