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Molecule
5-Amino-2-Pyrimidinecarbonitrile
CAS: 56621-93-3 · C5H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56621-93-3
- Molecular Formula
- C5H4N4
- Molecular Mass
- 120.12 g/mol
Identifiers
CAS Registry Number
56621-93-3
SMILES
N#Cc1ncc(N)cn1
InChI Key
NOMODHWDBMCWFQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2
Names and Synonyms
- 5-Amino-2-Pyrimidinecarbonitrile Synonym
- 2-Pyrimidinecarbonitrile, 5-amino- Synonym
- 5-Amino-2-pyrimidinecarbonitrile Synonym
- 2-Cyano-5-pyrimidinamine Synonym
- 2-Cyano-5-aminopyrimidine Synonym
- 5-Amino-2-cyanopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.12 g/mol | CAS Common Chemistry |
| 120.115 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=C(N)C=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NOMODHWDBMCWFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-231 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Amino-2-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.59 Ų | RDKit |
| LogP | -0.06951999999999992 | RDKit |
| -0.0695 | RDKit | |
| Molar Refractivity | 31.159399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 120.04359612799999 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 = 120.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4.
