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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 Weight:
152.197 g/mol
Names and Synonyms:
2-Isopropyl-6-Methyl-4-Pyrimidinol
2-Isopropyl-4-methyl-6-pyrimidinone
4-Hydroxy-2-isopropyl-6-methylpyrimidine
Pyrimidinol
2-Isopropyl-6-methyl-4-pyrimidone
2-Isopropyl-6-methyl-4-pyrimidinol
2-Isopropyl-6-methyl-4(3H)-pyrimidone
G 27550
2-Isopropyl-6-methyl-4-hydroxypyrimidine
2-Isopropyl-4-methylpyrimidin-6-ol
2-Isopropyl-4-methyl-6-hydroxypyrimidine
IMHP
6-Methyl-2-(1-methylethyl)-4(3H)-pyrimidinone
4-Pyrimidinol, 2-isopropyl-6-methyl-
4(1H)-Pyrimidinone, 2-isopropyl-6-methyl-
4(1H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-
4(3H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(NC(=C1)C)C(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=AJPIUNPJBFBUKK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 170-172 °C | Legacy Database | |
| cas-name | 2-Isopropyl-6-methyl-4-pyrimidinol | Legacy Database | |
| LogP | 1.6140199999999998 | RDKit | |
| Molecular | Molecular Weight | 152.197 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.094963004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 42.52280000000002 | RDKit |
