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Molecule
2,5-Diamino-4,6-Dihydroxypyrimidine
CAS: 40769-69-5 · C4H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40769-69-5
- Molecular Formula
- C4H6N4O2
- Molecular Mass
- 142.12 g/mol
Identifiers
CAS Registry Number
40769-69-5
SMILES
N=c1nc(O)c(N)c(O)[nH]1
InChI Key
HWSJQFCTYLBBOF-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
Names and Synonyms
- 2,5-Diamino-4,6-Dihydroxypyrimidine Systematic Name
- 4(3H)-Pyrimidinone, 2,5-diamino-6-hydroxy- Synonym
- 4(1H)-Pyrimidinone, 2,5-diamino-6-hydroxy- Synonym
- 4,6-Pyrimidinediol, 2,5-diamino- Synonym
- 2,5-Diamino-6-hydroxy-4(3H)-pyrimidinone Synonym
- 2,5-Diamino-4,6-dihydroxypyrimidine Synonym
- 2,5-Diaminopyrimidine-4,6-diol Synonym
- 4,6-Dihydroxy-2,5-diaminopyrimidine Synonym
- 2,5-Diamino-4-hydroxy-1H-pyrimidin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.12 g/mol | CAS Common Chemistry |
| 142.118 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=NC(O)=C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HWSJQFCTYLBBOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Diamino-4,6-dihydroxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -1.1174300000000004 | RDKit |
| -1.1174 | RDKit | |
| Molar Refractivity | 32.184400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.049075432 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 142.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O2.
