Back to Search
Molecule
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 Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
3977-29-5
SMILES
Cc1cc(O)nc(=N)[nH]1
InChI Key
KWXIPEYKZKIAKR-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
Names and Synonyms
- 2-Amino-4-Hydroxy-6-Methylpyrimidine Synonym
- 4(3H)-Pyrimidinone, 2-amino-6-methyl- Synonym
- 4(1H)-Pyrimidinone, 2-amino-6-methyl- Synonym
- 4-Pyrimidinol, 2-amino-6-methyl- Synonym
- 2-Amino-6-methyl-4(3H)-pyrimidinone Synonym
- 4-Methylisocytosine Synonym
- Superacyl Synonym
- Mecytosine Synonym
- Superacil Synonym
- 2-Amino-6-hydroxy-4-methylpyrimidine Synonym
- 2-Amino-4-oxo-6-methylpyrimidine Synonym
- 2-Amino-4-hydroxy-6-methylpyrimidine Synonym
- 2-Amino-4-methyl-6-hydroxypyrimidine Synonym
- 2-Amino-6-methyl-4-oxopyrimidine Synonym
- 6-Methylisocytosine Synonym
- 2-Amino-6-methylpyrimidin-4-ol Synonym
- 2-Amino-6-methyl-4-pyrimidinol Synonym
- 2-Amino-6-methyl-4-pyrimidinone Synonym
- NSC 13145 Synonym
- NSC 23662 Synonym
- NSC 41833 Synonym
- NSC 7893 Synonym
- 2-Amino-6-methyl-4(1H)-pyrimidinone Synonym
- 4-Hydroxy-6-methyl-2-pyrimidinamine Synonym
- 2-Amino-6-methylpyrimidin-4(3H)-one Synonym
- 2-Amino-6-methyl-1H-pyrimidin-4-one Synonym
- 2-Amino-6-methyl-1,4-dihydropyrimidin-4-one Synonym
- 2-Amino-6-methyl-3H-pyrimidin-4-one Synonym
- 2-Amino-6-methyl-3,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KWXIPEYKZKIAKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299-300 °C | CAS Common Chemistry |
| Name | 2-Amino-4-hydroxy-6-methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -0.09681000000000017 | RDKit |
| -0.0968 | RDKit | |
| Molar Refractivity | 30.844199999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
