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1,4,5,6-Tetrahydro-1,2-Dimethylpyrimidine
CAS: 4271-96-9 | C6H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4271-96-9
Molecular Formula:
C6H12N2
Molecular Weight:
112.176 g/mol
Names and Synonyms:
1,4,5,6-Tetrahydro-1,2-Dimethylpyrimidine
Pyrimidine, 1,4,5,6-tetrahydro-1,2-dimethyl-
1,4,5,6-Tetrahydro-1,2-dimethylpyrimidine
1,2-Dimethyl-1,4,5,6-tetrahydropyrimidine
2,3-Dimethyl-3,4,5,6-tetrahydropyrimidine
Addocat 1872
Identifiers:
SMILES:
CC1=NCCCN1C
InChI:
InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7403000000000001 | RDKit |
| molecular_mass | 112.18 g/mol | Legacy Database |
| cas-boiling-point | 86-90 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N1=C(N(C)CCC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFDWWDZLRKHULH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,4,5,6-Tetrahydro-1,2-dimethylpyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.22299999999999 | RDKit |
