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Molecule
2-Amino-5,6-Dimethyl-4(3H)-Pyrimidinone
CAS: 3977-23-9 · C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3977-23-9
- Molecular Formula
- C6H9N3O
- Molecular Mass
- 139.16 g/mol
Identifiers
CAS Registry Number
3977-23-9
SMILES
Cc1[nH]c(=N)nc(O)c1C
InChI Key
APWRLAZEMYLHKZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10)
Names and Synonyms
- 2-Amino-5,6-Dimethyl-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 2-amino-5,6-dimethyl- Synonym
- 4-Pyrimidinol, 2-amino-5,6-dimethyl- Synonym
- 4(1H)-Pyrimidinone, 2-amino-5,6-dimethyl- Synonym
- 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone Synonym
- 2-Amino-4-hydroxy-5,6-dimethylpyrimidine Synonym
- 2-Amino-5,6-dimethyl-4-pyrimidinol Synonym
- 5,6-Dimethylisocytosine Synonym
- 2-Amino-5,6-dimethyl-4(1H)-pyrimidinone Synonym
- 2-Amino-5,6-dimethyl-4-hydroxypyrimidine Synonym
- NSC 66052 Synonym
- 2-Amino-5,6-dimethyl-1,4-dihydropyrimidin-4-one Synonym
- 2-Amino-5,6-dimethyl-1H-pyrimidin-4-one Synonym
- 2-Amino-5,6-dimethyl-3H-pyrimidin-4-one Synonym
- 2-Amino-5,6-dimethyl-3,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.16 g/mol | CAS Common Chemistry |
| 139.158 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=APWRLAZEMYLHKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C | CAS Common Chemistry |
| Name | 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | 0.21161000000000002 | RDKit |
| 0.2116 | RDKit | |
| Molar Refractivity | 35.5812 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 139.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 139.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O.
