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4-(4-Fluoro-1-Naphthalenyl)-6-(1-Methylethyl)-2-Pyrimidinamine
CAS: 199864-87-4 | C17H16FN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199864-87-4
Molecular Formula:
C17H16FN3
Molecular Mass:
281.33 g/mol
Names and Synonyms:
4-(4-Fluoro-1-Naphthalenyl)-6-(1-Methylethyl)-2-Pyrimidinamine
2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-
4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine
2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine
RS 127445
MT 500
Identifiers:
SMILES:
CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(=N)[nH]1
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)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.33 g/mol | CAS Common Chemistry |
| 281.33399999999995 g/mol | RDKit | |
| 281.132825732 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 |
| Molar Refractivity | 81.43140000000002 | RDKit |
