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Molecule
2(1H)-Pyrimidinone, 6-Amino-5-Methyl-, Hydrochloride (1:1)
CAS: 58366-64-6 · C5H8ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58366-64-6
- Molecular Formula
- C5H8ClN3O
- Molecular Mass
- 161.59 g/mol
Identifiers
CAS Registry Number
58366-64-6
SMILES
Cc1cnc(O)[nH]c1=N.Cl
InChI Key
ANWMULVRPAUPJT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H
Names and Synonyms
- 2(1H)-Pyrimidinone, 6-Amino-5-Methyl-, Hydrochloride (1:1) Systematic Name
- 2(1H)-Pyrimidinone, 6-amino-5-methyl-, hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, 4-amino-5-methyl-, monohydrochloride Synonym
- Cytosine, 5-methyl-, hydrochloride Synonym
- 5-Methylcytosine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.59 g/mol | CAS Common Chemistry |
| 161.592 g/mol | RDKit | |
| 161.589 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=CC(=C(N)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ANWMULVRPAUPJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299-301 °C | CAS Common Chemistry |
| Name | 2(1H)-Pyrimidinone, 6-amino-5-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | 0.32498999999999995 | RDKit |
| 0.325 | RDKit | |
| Molar Refractivity | 38.0922 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 161.035589556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 161.59 g/mol. Edit any field — others recompute live.
