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4,6-Dichloro-5-(2-Methoxyphenoxy)-2,2′-Bipyrimidine
CAS: 150728-13-5 | C15H10Cl2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150728-13-5
Molecular Formula:
C15H10Cl2N4O2
Molecular Mass:
349.18 g/mol
Names and Synonyms:
4,6-Dichloro-5-(2-Methoxyphenoxy)-2,2′-Bipyrimidine
2,2′-Bipyrimidine, 4,6-dichloro-5-(2-methoxyphenoxy)-
4,6-Dichloro-5-(2-methoxyphenoxy)-2,2′-bipyrimidine
4,6-Dichloro-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidine
4,6-Dichloro-5-(2-methoxyphenoxy)-2,2′-dipyrimidine
Identifiers:
SMILES:
COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl
InChI:
InChI=1S/C15H10Cl2N4O2/c1-22-9-5-2-3-6-10(9)23-11-12(16)20-15(21-13(11)17)14-18-7-4-8-19-14/h2-8H,1H3
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 | 349.18 g/mol | CAS Common Chemistry |
| 349.177 g/mol | RDKit | |
| 348.01808092000005 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC(=NC(Cl)=C1OC=2C=CC=CC2OC)C3=NC=CC=N3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10Cl2N4O2/c1-22-9-5-2-3-6-10(9)23-11-12(16)20-15(21-13(11)17)14-18-7-4-8-19-14/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZGOBGVYADHVKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2′-bipyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.02000000000001 Ų | RDKit |
| LogP | 4.041300000000002 | RDKit |
| Molar Refractivity | 86.14600000000003 | RDKit |
