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5-(4-Chlorophenyl)-4-Pyrimidinamine
CAS: 35202-25-6 | C10H8ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35202-25-6
Molecular Formula:
C10H8ClN3
Molecular Mass:
205.65 g/mol
Names and Synonyms:
5-(4-Chlorophenyl)-4-Pyrimidinamine
4-Pyrimidinamine, 5-(4-chlorophenyl)-
Pyrimidine, 4-amino-5-(p-chlorophenyl)-
5-(4-Chlorophenyl)-4-pyrimidinamine
4-Amino-5-(p-chlorophenyl)pyrimidine
Identifiers:
SMILES:
N=c1[nH]cncc1-c1ccc(Cl)cc1
InChI:
InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)
Key Properties
Melting Point
203-204 °C
CAS Common Chemistry
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 | 205.65 g/mol | CAS Common Chemistry |
| 205.648 g/mol | RDKit | |
| 205.040674936 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)C2=CN=CN=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KGDRSRGXGBIWDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 2.2095700000000003 | RDKit |
| Molar Refractivity | 54.88840000000001 | RDKit |
