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4,6-Dimethyl-5-Pyrimidinecarboxylic Acid
CAS: 157335-93-8 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
157335-93-8
Molecular Formula:
C7H8N2O2
Molecular Mass:
152.15 g/mol
Names and Synonyms:
4,6-Dimethyl-5-Pyrimidinecarboxylic Acid
5-Pyrimidinecarboxylic acid, 4,6-dimethyl-
4,6-Dimethyl-5-pyrimidinecarboxylic acid
Identifiers:
SMILES:
Cc1ncnc(C)c1C(=O)O
InChI:
InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(2)9-3-8-4/h3H,1-2H3,(H,10,11)
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 | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| 152.058577496 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 |
| LogP | 0.7916399999999999 | RDKit |
| Molar Refractivity | 38.465300000000006 | RDKit |
