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Molecule
2-Isopropyl-6-Methyl-4-Pyrimidinol
CAS: 2814-20-2 · C8H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2814-20-2
- Molecular Formula
- C8H12N2O
- Molecular Mass
- 152.20 g/mol
Identifiers
CAS Registry Number
2814-20-2
SMILES
Cc1cc(O)nc(C(C)C)n1
InChI Key
AJPIUNPJBFBUKK-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
Names and Synonyms
- 2-Isopropyl-6-Methyl-4-Pyrimidinol Systematic Name
- 4(3H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)- Synonym
- 4(1H)-Pyrimidinone, 6-methyl-2-(1-methylethyl)- Synonym
- 4(1H)-Pyrimidinone, 2-isopropyl-6-methyl- Synonym
- 4-Pyrimidinol, 2-isopropyl-6-methyl- Synonym
- 6-Methyl-2-(1-methylethyl)-4(3H)-pyrimidinone Synonym
- IMHP Synonym
- 2-Isopropyl-4-methyl-6-hydroxypyrimidine Synonym
- 2-Isopropyl-4-methylpyrimidin-6-ol Synonym
- 2-Isopropyl-6-methyl-4-hydroxypyrimidine Synonym
- G 27550 Synonym
- 2-Isopropyl-6-methyl-4(3H)-pyrimidone Synonym
- 2-Isopropyl-6-methyl-4-pyrimidinol Synonym
- 2-Isopropyl-6-methyl-4-pyrimidone Synonym
- Pyrimidinol Synonym
- 4-Hydroxy-2-isopropyl-6-methylpyrimidine Synonym
- 2-Isopropyl-4-methyl-6-pyrimidinone Synonym
- 2-Isopropyl-4-hydroxy-6-methylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.197 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 |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.6140199999999998 | RDKit |
| 1.614 | RDKit | |
| Molar Refractivity | 42.52280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O.
