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Molecule
6-Chloro-5-Methoxy-4-Pyrimidinamine
CAS: 5018-41-7 · C5H6ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5018-41-7
- Molecular Formula
- C5H6ClN3O
- Molecular Mass
- 159.58 g/mol
Identifiers
CAS Registry Number
5018-41-7
SMILES
COc1c(Cl)nc[nH]c1=N
InChI Key
AAJZJNHQPBMCFV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)
Names and Synonyms
- 6-Chloro-5-Methoxy-4-Pyrimidinamine Synonym
- 4-Pyrimidinamine, 6-chloro-5-methoxy- Synonym
- Pyrimidine, 4-amino-6-chloro-5-methoxy- Synonym
- 6-Chloro-5-methoxy-4-pyrimidinamine Synonym
- 4-Amino-5-methoxy-6-chloropyrimidine Synonym
- 4-Amino-6-chloro-5-methoxypyrimidine Synonym
- 6-Chloro-5-methoxypyrimidin-4-amine 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 | ClC1=NC=NC(N)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AAJZJNHQPBMCFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | 6-Chloro-5-methoxy-4-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 | 61.76 Ų | RDKit |
| LogP | 0.5511699999999999 | RDKit |
| 0.5512 | RDKit | |
| Molar Refractivity | 36.00439999999999 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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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
