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5-Amino-2-Pyrimidinecarbonitrile
CAS: 56621-93-3 | C5H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56621-93-3
Molecular Formula:
C5H4N4
Molecular Mass:
120.12 g/mol
Names and Synonyms:
5-Amino-2-Pyrimidinecarbonitrile
2-Pyrimidinecarbonitrile, 5-amino-
5-Amino-2-pyrimidinecarbonitrile
2-Cyano-5-pyrimidinamine
2-Cyano-5-aminopyrimidine
5-Amino-2-cyanopyrimidine
Identifiers:
SMILES:
N#Cc1ncc(N)cn1
InChI:
InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2
Key Properties
Melting Point
230-231 °C @ Solvent: Ethanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.12 g/mol | CAS Common Chemistry |
| 120.115 g/mol | RDKit | |
| 120.04359612799999 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 |
| Molar Refractivity | 31.159399999999998 | RDKit |
