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Molecule
6-Amino-1-Methyluracil
CAS: 2434-53-9 · C5H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2434-53-9
- Molecular Formula
- C5H7N3O2
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
2434-53-9
SMILES
Cn1c(N)cc(O)nc1=O
InChI Key
GZLZRPNUDBIQBM-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O2/c1-8-3(6)2-4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10)
Names and Synonyms
- 6-Amino-1-Methyluracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 6-amino-1-methyl- Synonym
- Uracil, 6-amino-1-methyl- Synonym
- 6-Amino-1-methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 1-Methyl-6-aminouracil Synonym
- 6-Amino-1-methyluracil Synonym
- 6-Amino-1-methyl-1H-pyrimidine-2,4-dione Synonym
- NSC 7369 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N)N(C(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O2/c1-8-3(6)2-4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GZLZRPNUDBIQBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 306-307 °C | CAS Common Chemistry |
| Name | 6-Amino-1-methyluracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.13999999999999 Ų | RDKit |
| 81.14 Ų | RDKit | |
| 87.68 Ų | chempirical lib | |
| LogP | -0.9319 | RDKit |
| Molar Refractivity | 35.5552 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 141.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O2.
