Back to Search
Molecule
2,2'-Bipyrimidine
CAS: 34671-83-5 · C8H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34671-83-5
- Molecular Formula
- C8H6N4
- Molecular Mass
- 158.16 g/mol
Identifiers
CAS Registry Number
34671-83-5
SMILES
c1cnc(-c2ncccn2)nc1
InChI Key
HKOAFLAGUQUJQG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H
Names and Synonyms
- 2,2'-Bipyrimidine Synonym
- 2,2′-Bipyrimidine Synonym
- 2,2′-Dipyrimidine Synonym
- Bipyrimidyl Synonym
- [2,2′]Bipyrimidinyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.16 g/mol | CAS Common Chemistry |
| 158.164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2%27-Bipyrimidine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=NC1C=2N=CC=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HKOAFLAGUQUJQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.0-115.0 °C | CAS Common Chemistry |
| Name | 2,2′-Bipyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.56 Ų | RDKit |
| 49.44 Ų | chempirical lib | |
| LogP | 0.9335999999999999 | RDKit |
| 0.9336 | RDKit | |
| Molar Refractivity | 43.058000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.059246192 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.
External Resources
Convert
Quick conversion
MW = 158.16 g/mol. Edit any field — others recompute live.
