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6-Amino-4(3H)-Pyrimidinone
CAS: 1193-22-2 | C4H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-22-2
Molecular Formula:
C4H5N3O
Molecular Mass:
111.10 g/mol
Names and Synonyms:
6-Amino-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 6-amino-
4(1H)-Pyrimidinone, 6-amino-
4-Pyrimidinol, 6-amino-
6-Amino-4(3H)-pyrimidinone
4-Hydroxy-6-aminopyrimidine
4-Amino-6-hydroxypyrimidine
4-Amino-6-pyrimidinol
NSC 19868
6-Aminopyrimidin-4(3H)-one
Identifiers:
SMILES:
Nc1cc(O)ncn1
InChI:
InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
Key Properties
Melting Point
263-264 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.104 g/mol | RDKit | |
| 111.04326178 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 |
| LogP | -0.2356000000000001 | RDKit |
| Molar Refractivity | 28.109199999999998 | RDKit |
