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2-Amino-5,6-Dimethyl-4(3H)-Pyrimidinone
CAS: 3977-23-9 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3977-23-9
Molecular Formula:
C6H9N3O
Molecular Weight:
139.158 g/mol
Names and Synonyms:
2-Amino-5,6-Dimethyl-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 2-amino-5,6-dimethyl-
4-Pyrimidinol, 2-amino-5,6-dimethyl-
4(1H)-Pyrimidinone, 2-amino-5,6-dimethyl-
2-Amino-5,6-dimethyl-4(3H)-pyrimidinone
2-Amino-4-hydroxy-5,6-dimethylpyrimidine
2-Amino-5,6-dimethyl-4-pyrimidinol
5,6-Dimethylisocytosine
2-Amino-5,6-dimethyl-4(1H)-pyrimidinone
2-Amino-5,6-dimethyl-4-hydroxypyrimidine
NSC 66052
2-Amino-5,6-dimethyl-1,4-dihydropyrimidin-4-one
2-Amino-5,6-dimethyl-1H-pyrimidin-4-one
2-Amino-5,6-dimethyl-3H-pyrimidin-4-one
2-Amino-5,6-dimethyl-3,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
Cc1[nH]c(=N)nc(O)c1C
InChI:
InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=APWRLAZEMYLHKZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 330 °C None | Legacy Database |
| cas-name | 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone None | Legacy Database |
| LogP | 0.21161000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.074561908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.5812 | RDKit |
