Back to Search
4-Chloro-6-Methoxy-2-Pyrimidinamine
CAS: 5734-64-5 | C5H6ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5734-64-5
Molecular Formula:
C5H6ClN3O
Molecular Mass:
159.58 g/mol
Names and Synonyms:
4-Chloro-6-Methoxy-2-Pyrimidinamine
2-Pyrimidinamine, 4-chloro-6-methoxy-
Pyrimidine, 2-amino-4-chloro-6-methoxy-
4-Chloro-6-methoxy-2-pyrimidinamine
2-Amino-4-chloro-6-methoxypyrimidine
4-Methoxy-6-chloro-2-aminopyrimidine
NSC 28420
(4-Chloro-6-methoxypyrimidin-2-yl)amine
2-Amino-6-chloro-4-methoxypyrimidine
Identifiers:
SMILES:
COc1cc(Cl)[nH]c(=N)n1
InChI:
InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
Key Properties
Melting Point
164-166 °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 | 159.58 g/mol | CAS Common Chemistry |
| 159.57600000000002 g/mol | RDKit | |
| 159.019939492 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(OC)C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VFEYBTFCBZMBAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | 4-Chloro-6-methoxy-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.760000000000005 Ų | RDKit |
| LogP | 0.5511699999999999 | RDKit |
| Molar Refractivity | 36.0044 | RDKit |
