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Molecule
4-Amino-2-Methyl-5-Pyrimidinecarbonitrile
CAS: 698-29-3 · C6H6N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-29-3
- Molecular Formula
- C6H6N4
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
698-29-3
SMILES
Cc1nc(=N)c(C#N)c[nH]1
InChI Key
YBPNIILOUYAGIF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
Names and Synonyms
- 4-Amino-2-Methyl-5-Pyrimidinecarbonitrile Systematic Name
- 5-Pyrimidinecarbonitrile, 4-amino-2-methyl- Synonym
- 4-Amino-2-methyl-5-pyrimidinecarbonitrile Synonym
- 4-Amino-5-cyano-2-methylpyrimidine Synonym
- 5-Cyano-4-amino-2-methylpyrimidine Synonym
- 2-Methyl-4-amino-5-cyanopyrimidine Synonym
- NSC 459 Synonym
- Pynitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.142 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(N=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YBPNIILOUYAGIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249 °C | CAS Common Chemistry |
| Name | 4-Amino-2-methyl-5-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.32 Ų | RDKit |
| LogP | 0.06927000000000005 | RDKit |
| 0.0693 | RDKit | |
| Molar Refractivity | 33.8944 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 134.059246192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4.
