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Molecule
5,6-Diamino-1,3-Dimethyluracil
CAS: 5440-00-6 · C6H10N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5440-00-6
- Molecular Formula
- C6H10N4O2
- Molecular Mass
- 170.17 g/mol
Identifiers
CAS Registry Number
5440-00-6
SMILES
Cn1c(N)c(N)c(=O)n(C)c1=O
InChI Key
BGQNOPFTJROKJE-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3
Names and Synonyms
- 5,6-Diamino-1,3-Dimethyluracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- Synonym
- Uracil, 5,6-diamino-1,3-dimethyl- Synonym
- 5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
- 5,6-Diamino-1,3-dimethyluracil Synonym
- 4,5-Diamino-1,3-dimethyluracil Synonym
- 4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione Synonym
- 1,3-Dimethyl-5,6-diaminouracil Synonym
- 4,5-Diamino-1,3-dimethyl-2,6-dioxotetrahydropyrimidine Synonym
- 5,6-Diamino-1,3-dimethyl-2,4-pyrimidinedione Synonym
- NSC 15493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.172 g/mol | RDKit | |
| Canonical SMILES | O=C1C(N)=C(N)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGQNOPFTJROKJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278-281 °C | CAS Common Chemistry |
| Name | 5,6-Diamino-1,3-dimethyluracil | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.03999999999999 Ų | RDKit |
| 96.04 Ų | RDKit | |
| LogP | -1.7515999999999996 | RDKit |
| -1.7516 | RDKit | |
| Molar Refractivity | 45.748799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 170.08037556 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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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 170.17 g/mol. Edit any field — others recompute live.
