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4-Aminopyrimidine
CAS: 591-54-8 | C4H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-54-8
Molecular Formula:
C4H5N3
Molecular Weight:
95.10499999999999 g/mol
Names and Synonyms:
4-Aminopyrimidine
Synonym
4-Pyrimidinamine
Synonym
Pyrimidine, 4-amino-
Synonym
4-Aminopyrimidine
Synonym
3,4-Dihydro-4-iminopyrimidine
Synonym
6-Aminopyrimidine
Synonym
NSC 401236
Synonym
Pyrimidin-4-ylamine
Synonym
Identifiers:
SMILES:
N=c1ccnc[nH]1
InChI:
InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
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 | 95.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 52.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.11082999999999993 | RDKit |
| molecular_mass | 95.11 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=NC(N)=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=OYRRZWATULMEPF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155 °C None | Legacy Database |
| cas-name | 4-Aminopyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.442399999999996 | RDKit |