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Molecule
6-Amino-4(3H)-Pyrimidinone
CAS: 1193-22-2 · C4H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1193-22-2
- Molecular Formula
- C4H5N3O
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
1193-22-2
SMILES
Nc1cc(O)ncn1
InChI Key
HFMLLTVIMFEQRE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
Names and Synonyms
- 6-Amino-4(3H)-Pyrimidinone Systematic Name
- 4(3H)-Pyrimidinone, 6-amino- Synonym
- 4(1H)-Pyrimidinone, 6-amino- Synonym
- 4-Pyrimidinol, 6-amino- Synonym
- 6-Amino-4(3H)-pyrimidinone Synonym
- 4-Hydroxy-6-aminopyrimidine Synonym
- 4-Amino-6-hydroxypyrimidine Synonym
- 4-Amino-6-pyrimidinol Synonym
- NSC 19868 Synonym
- 6-Aminopyrimidin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.104 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HFMLLTVIMFEQRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263-264 °C (decomp) | CAS Common Chemistry |
| Name | 6-Amino-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.03 Ų | RDKit |
| 70.97 Ų | chempirical lib | |
| LogP | -0.2356000000000001 | RDKit |
| -0.2356 | RDKit | |
| Molar Refractivity | 28.109199999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.04326178 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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200 ppm
180
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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 = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O.
