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4-Amino-5-Cyanopyrimidine
CAS: 16357-69-0 | C5H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16357-69-0
Molecular Formula:
C5H4N4
Molecular Weight:
120.11499999999998 g/mol
Names and Synonyms:
4-Amino-5-Cyanopyrimidine
5-Pyrimidinecarbonitrile, 4-amino-
4-Amino-5-pyrimidinecarbonitrile
4-Amino-5-cyanopyrimidine
Identifiers:
SMILES:
N#Cc1c[nH]cnc1=N
InChI:
InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.12 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=NC=NC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=JAIYUIOGVNRXEW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-5-cyanopyrimidine None | Legacy Database |
| cas-melting-point | 250 °C None | Legacy Database |
| LogP | -0.23915000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.11499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.32 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.1574 | RDKit |
