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Molecule
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 Mass
- 95.11 g/mol
Identifiers
CAS Registry Number
591-54-8
SMILES
N=c1ccnc[nH]1
InChI Key
OYRRZWATULMEPF-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 155 °C | CAS Common Chemistry |
| Molecular Mass | 95.11 g/mol | CAS Common Chemistry |
| 95.10499999999999 g/mol | RDKit | |
| 95.105 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(N)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OYRRZWATULMEPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Aminopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | -0.11082999999999993 | RDKit |
| -0.1108 | RDKit | |
| Molar Refractivity | 24.442399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.04834715999999 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
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MW = 95.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3.
