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2-Amino-5-Bromo-6-Methyl-4-Pyrimidinol
CAS: 6307-35-3 | C5H6BrN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6307-35-3
Molecular Formula:
C5H6BrN3O
Molecular Mass:
204.03 g/mol
Names and Synonyms:
2-Amino-5-Bromo-6-Methyl-4-Pyrimidinol
4(3H)-Pyrimidinone, 2-amino-5-bromo-6-methyl-
4(1H)-Pyrimidinone, 2-amino-5-bromo-6-methyl-
4-Pyrimidinol, 2-amino-5-bromo-6-methyl-
2-Amino-5-bromo-6-methyl-4(3H)-pyrimidinone
2-Amino-5-bromo-6-methyl-4-pyrimidinone
2-Amino-5-bromo-6-methyl-4-pyrimidinol
5-Bromo-6-methylisocytosine
U 25166
NSC 41319
2-Amino-5-bromo-6-methyl-3,4-dihydropyrimidin-4-one
2-Amino-5-bromo-6-methyl-1H-pyrimidin-4-one
Identifiers:
SMILES:
Cc1[nH]c(=N)nc(O)c1Br
InChI:
InChI=1S/C5H6BrN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)
Key Properties
Melting Point
249-250 °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 | 204.03 g/mol | CAS Common Chemistry |
| 204.027 g/mol | RDKit | |
| 202.969423912 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BrN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ADLWOFHKMXUDKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-250 °C | CAS Common Chemistry |
| Name | 2-Amino-5-bromo-6-methyl-4-pyrimidinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.6656899999999999 | RDKit |
| Molar Refractivity | 38.544200000000004 | RDKit |
