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2-Isopropyl-6-Methyl-4-Pyrimidinol
CAS: 2814-20-2 | C8H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2814-20-2
Molecular Formula:
C8H12N2O
Molecular Mass:
152.20 g/mol
Names and Synonyms:
2-Isopropyl-6-Methyl-4-Pyrimidinol
4(3H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-
4(1H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-
4(1H)-Pyrimidinone, 2-isopropyl-6-methyl-
4-Pyrimidinol, 2-isopropyl-6-methyl-
6-Methyl-2-(1-methylethyl)-4(3H)-pyrimidinone
IMHP
2-Isopropyl-4-methyl-6-hydroxypyrimidine
2-Isopropyl-4-methylpyrimidin-6-ol
2-Isopropyl-6-methyl-4-hydroxypyrimidine
G 27550
2-Isopropyl-6-methyl-4(3H)-pyrimidone
2-Isopropyl-6-methyl-4-pyrimidinol
2-Isopropyl-6-methyl-4-pyrimidone
Pyrimidinol
4-Hydroxy-2-isopropyl-6-methylpyrimidine
2-Isopropyl-4-methyl-6-pyrimidinone
2-Isopropyl-4-hydroxy-6-methylpyrimidine
Identifiers:
SMILES:
Cc1cc(O)nc(C(C)C)n1
InChI:
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
Key Properties
Melting Point
170-172 °C
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 | 152.20 g/mol | CAS Common Chemistry |
| 152.197 g/mol | RDKit | |
| 152.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(=C1)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | 2-Isopropyl-6-methyl-4-pyrimidinol | 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 | 46.010000000000005 Ų | RDKit |
| LogP | 1.6140199999999998 | RDKit |
| Molar Refractivity | 42.52280000000002 | RDKit |
