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Molecule
2-Chloro-5-Methoxy-4-Pyrimidinamine
CAS: 99979-77-8 · C5H6ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99979-77-8
- Molecular Formula
- C5H6ClN3O
- Molecular Mass
- 159.58 g/mol
Identifiers
CAS Registry Number
99979-77-8
SMILES
COc1cnc(Cl)[nH]c1=N
InChI Key
ORUMXWAUZBTDLW-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3O/c1-10-3-2-8-5(6)9-4(3)7/h2H,1H3,(H2,7,8,9)
Names and Synonyms
- 2-Chloro-5-Methoxy-4-Pyrimidinamine Systematic Name
- 4-Pyrimidinamine, 2-chloro-5-methoxy- Synonym
- Pyrimidine, 4-amino-2-chloro-5-methoxy- Synonym
- 2-Chloro-5-methoxy-4-pyrimidinamine Synonym
- 2-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=C(OC)C(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3O/c1-10-3-2-8-5(6)9-4(3)7/h2H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ORUMXWAUZBTDLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C (decomp) @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-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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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
