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Molecule
6-Amino-1-Methyl-5-Nitroso-2,4(1H,3H)-Pyrimidinedione
CAS: 6972-78-7 · C5H6N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6972-78-7
- Molecular Formula
- C5H6N4O3
- Molecular Mass
- 170.13 g/mol
Identifiers
CAS Registry Number
6972-78-7
SMILES
Cn1c(N)c(N=O)c(O)nc1=O
InChI Key
AHOWVSJPUQTRNN-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)
Names and Synonyms
- 6-Amino-1-Methyl-5-Nitroso-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 6-amino-1-methyl-5-nitroso- Synonym
- Uracil, 6-amino-1-methyl-5-nitroso- Synonym
- 6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione Synonym
- 3-Methyl-4-amino-5-nitrosouracil Synonym
- 6-Amino-1-methyl-5-nitrosouracil Synonym
- NSC 62582 Synonym
- 6-Amino-1-methyl-5-nitrosopyrimidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.13 g/mol | CAS Common Chemistry |
| 170.128 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C(=O)NC(=O)N(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AHOWVSJPUQTRNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.57 Ų | RDKit |
| 117.11 Ų | chempirical lib | |
| LogP | -0.5339999999999998 | RDKit |
| -0.534 | RDKit | |
| Molar Refractivity | 41.010200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 170.043990052 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
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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 = 170.13 g/mol. Edit any field — others recompute live.
