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Molecule
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
Identifiers
CAS Registry Number
5734-64-5
SMILES
COc1cc(Cl)[nH]c(=N)n1
InChI Key
VFEYBTFCBZMBAU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
Names and Synonyms
- 4-Chloro-6-Methoxy-2-Pyrimidinamine Systematic Name
- 2-Pyrimidinamine, 4-chloro-6-methoxy- Synonym
- Pyrimidine, 2-amino-4-chloro-6-methoxy- Synonym
- 4-Chloro-6-methoxy-2-pyrimidinamine Synonym
- 2-Amino-4-chloro-6-methoxypyrimidine Synonym
- 4-Methoxy-6-chloro-2-aminopyrimidine Synonym
- NSC 28420 Synonym
- (4-Chloro-6-methoxypyrimidin-2-yl)amine Synonym
- 2-Amino-6-chloro-4-methoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.58 g/mol | CAS Common Chemistry |
| 159.57600000000002 g/mol | RDKit | |
| 159.576 g/mol | RDKit | |
| 159.573 g/mol | chempirical lib | |
| 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 |
| 61.76 Ų | RDKit | |
| LogP | 0.5511699999999999 | RDKit |
| 0.5512 | RDKit | |
| Molar Refractivity | 36.0044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 159.019939492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 159.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6ClN3O.
