Back to Search
2-Amino-6-Chloro-4(1H)-Pyrimidinone
CAS: 1194-21-4 | C4H4ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1194-21-4
Molecular Formula:
C4H4ClN3O
Molecular Mass:
145.55 g/mol
Names and Synonyms:
2-Amino-6-Chloro-4(1H)-Pyrimidinone
4(1H)-Pyrimidinone, 2-amino-6-chloro-
4-Pyrimidinol, 2-amino-6-chloro-
4(3H)-Pyrimidinone, 2-amino-6-chloro-
2-Amino-6-chloro-4(1H)-pyrimidinone
2-Amino-6-chloro-4-pyrimidinol
2-Amino-4-chloro-6-hydroxypyrimidine
6-Chloroisocytosine
2-Amino-4-hydroxy-6-chloropyrimidine
2-Amino-6-chloro-4-pyrimidinone
2-Amino-6-chloro-4(3H)-pyrimidinone
2-Amino-4-chloropyrimidine-6-one
NSC 35655
2-Amino-6-chloro-3H-pyrimidin-4-one
2-Amino-6-chloro-1H-pyrimidin-4-one
2-Amino-6-chloro-3,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
N=c1nc(O)cc(Cl)[nH]1
InChI:
InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
Key Properties
Melting Point
261 °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 | 145.55 g/mol | CAS Common Chemistry |
| 145.549 g/mol | RDKit | |
| 145.004289428 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VBWACOJLJYUFKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261 °C | CAS Common Chemistry |
| Name | 2-Amino-6-chloro-4(1H)-pyrimidinone | 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 | 72.75999999999999 Ų | RDKit |
| LogP | 0.24817 | RDKit |
| Molar Refractivity | 31.117199999999997 | RDKit |
