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Molecule
4(3H)-Pyrimidinone, 2,5-Diamino-6-Hydroxy-, Hydrochloride (1:1)
CAS: 56830-58-1 · C4H7ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56830-58-1
- Molecular Formula
- C4H7ClN4O2
- Molecular Mass
- 178.58 g/mol
Identifiers
CAS Registry Number
56830-58-1
SMILES
Cl.N=c1nc(O)c(N)c(O)[nH]1
InChI Key
IIVYOQGIZSPVFZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2.ClH/c5-1-2(9)7-4(6)8-3(1)10;/h5H2,(H4,6,7,8,9,10);1H
Names and Synonyms
- 4(3H)-Pyrimidinone, 2,5-Diamino-6-Hydroxy-, Hydrochloride (1:1) Synonym
- 4(3H)-Pyrimidinone, 2,5-diamino-6-hydroxy-, hydrochloride (1:1) Synonym
- 4(1H)-Pyrimidinone, 2,5-diamino-6-hydroxy-, monohydrochloride Synonym
- 2,5-Diamino-4,6-dihydroxypyrimidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.58 g/mol | CAS Common Chemistry |
| 178.579 g/mol | RDKit | |
| 178.576 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1NC(=NC(O)=C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2.ClH/c5-1-2(9)7-4(6)8-3(1)10;/h5H2,(H4,6,7,8,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IIVYOQGIZSPVFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 4(3H)-Pyrimidinone, 2,5-diamino-6-hydroxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.00999999999999 Ų | RDKit |
| 119.01 Ų | RDKit | |
| LogP | -0.6956300000000004 | RDKit |
| -0.6956 | RDKit | |
| Molar Refractivity | 39.4324 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.025753144 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
120
100
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20
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| 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 = 178.58 g/mol. Edit any field — others recompute live.
