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2-Amino-4-Hydroxy-6-Methylpyrimidine
CAS: 3977-29-5 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3977-29-5
Molecular Formula:
C5H7N3O
Molecular Weight:
125.131 g/mol
Names and Synonyms:
2-Amino-4-Hydroxy-6-Methylpyrimidine
4(3H)-Pyrimidinone, 2-amino-6-methyl-
4(1H)-Pyrimidinone, 2-amino-6-methyl-
4-Pyrimidinol, 2-amino-6-methyl-
2-Amino-6-methyl-4(3H)-pyrimidinone
4-Methylisocytosine
Superacyl
Mecytosine
Superacil
2-Amino-6-hydroxy-4-methylpyrimidine
2-Amino-4-oxo-6-methylpyrimidine
2-Amino-4-hydroxy-6-methylpyrimidine
2-Amino-4-methyl-6-hydroxypyrimidine
2-Amino-6-methyl-4-oxopyrimidine
6-Methylisocytosine
2-Amino-6-methylpyrimidin-4-ol
2-Amino-6-methyl-4-pyrimidinol
2-Amino-6-methyl-4-pyrimidinone
NSC 13145
NSC 23662
NSC 41833
NSC 7893
2-Amino-6-methyl-4(1H)-pyrimidinone
4-Hydroxy-6-methyl-2-pyrimidinamine
2-Amino-6-methylpyrimidin-4(3H)-one
2-Amino-6-methyl-1H-pyrimidin-4-one
2-Amino-6-methyl-1,4-dihydropyrimidin-4-one
2-Amino-6-methyl-3H-pyrimidin-4-one
2-Amino-6-methyl-3,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
Cc1cc(O)nc(=N)[nH]1
InChI:
InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
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 | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KWXIPEYKZKIAKR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 299-300 °C None | Legacy Database |
| cas-name | 2-Amino-4-hydroxy-6-methylpyrimidine None | Legacy Database |
| LogP | -0.09681000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 30.844199999999997 | RDKit |
