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Molecule
4-Chloro-6-(1-Methylethyl)-2-Pyrimidinamine
CAS: 73576-33-7 · C7H10ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73576-33-7
- Molecular Formula
- C7H10ClN3
- Molecular Mass
- 171.63 g/mol
Identifiers
CAS Registry Number
73576-33-7
SMILES
CC(C)c1cc(Cl)nc(=N)[nH]1
InChI Key
SPMMDFHRMVXLLO-UHFFFAOYSA-N
InChI
InChI=1S/C7H10ClN3/c1-4(2)5-3-6(8)11-7(9)10-5/h3-4H,1-2H3,(H2,9,10,11)
Names and Synonyms
- 4-Chloro-6-(1-Methylethyl)-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 4-chloro-6-(1-methylethyl)- Synonym
- 4-Chloro-6-(1-methylethyl)-2-pyrimidinamine Synonym
- 2-Amino-4-chloro-6-isopropylpyrimidine Synonym
- 4-Chloro-6-isopropylpyrimidin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 99-102 °C | CAS Common Chemistry |
| Molecular Mass | 171.63 g/mol | CAS Common Chemistry |
| 171.631 g/mol | RDKit | |
| 171.628 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(C1)C(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10ClN3/c1-4(2)5-3-6(8)11-7(9)10-5/h3-4H,1-2H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SPMMDFHRMVXLLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-(1-methylethyl)-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.66597 | RDKit |
| 1.666 | RDKit | |
| Molar Refractivity | 43.54140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 171.056325 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 171.63 g/mol. Edit any field — others recompute live.
