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Molecule
2,4-Diamino-6-Chloropyrimidine 3-Oxide
CAS: 35139-67-4 · C4H5ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35139-67-4
- Molecular Formula
- C4H5ClN4O
- Molecular Mass
- 160.56 g/mol
Identifiers
CAS Registry Number
35139-67-4
SMILES
N=c1[nH]c(Cl)cc(N)[n+]1[O-]
InChI Key
CFHPTZFRFWGDPD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8)
Names and Synonyms
- 2,4-Diamino-6-Chloropyrimidine 3-Oxide Synonym
- 2,4-Pyrimidinediamine, 6-chloro-, 3-oxide Synonym
- 2,4-Diamino-6-chloropyrimidine 3-oxide Synonym
- 6-Chloro-2,4-diaminopyrimidine 3-oxide Synonym
- 6-Chloro-2,4-pyrimidinediamine 3-oxide Synonym
- 2,4-Diamino-6-chloropyrimidine 3-N-oxide Synonym
- NSC 137211 Synonym
- 2,6-Diamino-4-chloropyrimidine 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.56 g/mol | CAS Common Chemistry |
| 160.564 g/mol | RDKit | |
| 160.561 g/mol | chempirical lib | |
| Canonical SMILES | O=N=1C(=NC(Cl)=CC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CFHPTZFRFWGDPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4-Diamino-6-chloropyrimidine 3-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.6 Ų | RDKit |
| LogP | -0.63683 | RDKit |
| -0.6368 | RDKit | |
| Molar Refractivity | 35.0298 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.01518846 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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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 = 160.56 g/mol. Edit any field — others recompute live.
