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Molecule
5-Bromo-N,N-Dimethyl-2-Pyrimidinamine
CAS: 38696-21-8 · C6H8BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38696-21-8
- Molecular Formula
- C6H8BrN3
- Molecular Mass
- 202.06 g/mol
Identifiers
CAS Registry Number
38696-21-8
SMILES
CN(C)c1ncc(Br)cn1
InChI Key
NYMYGNLCILQUMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BrN3/c1-10(2)6-8-3-5(7)4-9-6/h3-4H,1-2H3
Names and Synonyms
- 5-Bromo-N,N-Dimethyl-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 5-bromo-N,N-dimethyl- Synonym
- 5-Bromo-N,N-dimethyl-2-pyrimidinamine Synonym
- 5-Bromo-2-dimethylaminopyrimidine Synonym
- 2-Dimethylamino-5-bromopyrimidine Synonym
- 2-(N,N-Dimethylamino)-5-bromopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.06 g/mol | CAS Common Chemistry |
| 202.055 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(N=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BrN3/c1-10(2)6-8-3-5(7)4-9-6/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYMYGNLCILQUMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-N,N-dimethyl-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.020000000000003 Ų | RDKit |
| 29.02 Ų | RDKit | |
| 27.73 Ų | chempirical lib | |
| LogP | 1.3051 | RDKit |
| Molar Refractivity | 44.05900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 200.990159356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 202.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8BrN3.
