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Molecule
Pyrimethanil
CAS: 53112-28-0 · C12H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53112-28-0
- Molecular Formula
- C12H13N3
- Molecular Mass
- 199.26 g/mol
Identifiers
CAS Registry Number
53112-28-0
SMILES
Cc1cc(C)nc(Nc2ccccc2)n1
InChI Key
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
Names and Synonyms
- Pyrimethanil Synonym
- 2-Pyrimidinamine, 4,6-dimethyl-N-phenyl- Synonym
- 4,6-Dimethyl-N-phenyl-2-pyrimidinamine Synonym
- 2-Anilino-4,6-dimethylpyrimidine Synonym
- Pyrimethanil Synonym
- Scala Synonym
- Mythos Synonym
- N-(4,6-Dimethylpyrimidin-2-yl)aniline Synonym
- Penbotec Synonym
- Siganex Synonym
- Xedathane 20 Synonym
- Mythos 300SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.257 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.15 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrimethanil | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(=CC1C)C)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.3 °C | CAS Common Chemistry |
| Name | Pyrimethanil | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.81 Ų | RDKit |
| 36.75 Ų | chempirical lib | |
| LogP | 2.837040000000001 | RDKit |
| 2.837 | RDKit | |
| Molar Refractivity | 61.23070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 199.110947416 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 = 199.26 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3.
