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Molecule
4,6-Dimethyl-5-Pyrimidinecarboxylic Acid
CAS: 157335-93-8 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 157335-93-8
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
157335-93-8
SMILES
Cc1ncnc(C)c1C(=O)O
InChI Key
SBJRXHBKPCHGQY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(2)9-3-8-4/h3H,1-2H3,(H,10,11)
Names and Synonyms
- 4,6-Dimethyl-5-Pyrimidinecarboxylic Acid Synonym
- 5-Pyrimidinecarboxylic acid, 4,6-dimethyl- Synonym
- 4,6-Dimethyl-5-pyrimidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(=NC=NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(2)9-3-8-4/h3H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SBJRXHBKPCHGQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dimethyl-5-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 0.7916399999999999 | RDKit |
| 0.7916 | RDKit | |
| Molar Refractivity | 38.465300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O2.
