Back to Search
Toxopyrimidine
CAS: 73-67-6 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73-67-6
Molecular Formula:
C6H9N3O
Molecular Mass:
139.16 g/mol
Names and Synonyms:
Toxopyrimidine
5-Pyrimidinemethanol, 4-amino-2-methyl-
4-Amino-2-methyl-5-pyrimidinemethanol
4-Amino-5-hydroxymethyl-2-methylpyrimidine
6-Amino-5-hydroxymethyl-2-methylpyrimidine
2-Methyl-4-amino-5-pyrimidinemethanol
2-Methyl-4-amino-5-(hydroxymethyl)pyrimidine
OMPM
Pyramin
Toxopyrimidine
TXP
Pyramine
Pyrazan
2-Methyl-5-hydroxymethyl-6-aminopyrimidine
2-Methyl-6-amino-5-hydroxymethylpyrimidine
Pyramine (pyridoxine antagonist)
NSC 28247
4-Amino-2-methyl-5-hydroxymethylpyrimidine
(4-Imino-2-methyl-1,4-dihydropyrimidin-5-yl)methanol
(4-Amino-2-methyl-pyrimidin-5-yl)-methanol
Identifiers:
SMILES:
Cc1ncc(CO)c(=N)[nH]1
InChI:
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
Key Properties
Melting Point
198 °C
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 | 139.16 g/mol | CAS Common Chemistry |
| 139.158 g/mol | RDKit | |
| 139.074561908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Toxopyrimidine | CAS Common Chemistry |
| Canonical SMILES | OCC1=CN=C(N=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 4-Amino-2-methyl-5-pyrimidinemethanol | CAS Common Chemistry |
| Toxopyrimidine | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| 56.59 Ų | chempirical lib | |
| LogP | -0.31011000000000005 | RDKit |
| -0.3101 | RDKit | |
| 0.02 | chempirical lib | |
| Molar Refractivity | 35.102199999999996 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
Related Molecules
Other compounds with formula C6H9N3O
