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Molecule
4-(4-Fluoro-1-Naphthalenyl)-6-(1-Methylethyl)-2-Pyrimidinamine
CAS: 199864-87-4 · C17H16FN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 199864-87-4
- Molecular Formula
- C17H16FN3
- Molecular Mass
- 281.33 g/mol
Identifiers
CAS Registry Number
199864-87-4
SMILES
CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(=N)[nH]1
InChI Key
ZZZQXCUPAJFVBN-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
Names and Synonyms
- 4-(4-Fluoro-1-Naphthalenyl)-6-(1-Methylethyl)-2-Pyrimidinamine Systematic Name
- 2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)- Synonym
- 4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine Synonym
- 2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine Synonym
- RS 127445 Synonym
- MT 500 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.33 g/mol | CAS Common Chemistry |
| 281.33399999999995 g/mol | RDKit | |
| 281.334 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(C2=NC(=NC(=C2)C(C)C)N)=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZZQXCUPAJFVBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 3.9718700000000027 | RDKit |
| 3.9719 | RDKit | |
| Molar Refractivity | 81.43140000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 281.132825732 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 |
|---|
200 ppm
180
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20
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| 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.
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MW = 281.33 g/mol. Edit any field — others recompute live.
