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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 Weight:
145.549 g/mol
Names and Synonyms:
2-Amino-6-Chloro-4(1H)-Pyrimidinone
2-Amino-6-chloro-3,4-dihydropyrimidin-4-one
2-Amino-6-chloro-1H-pyrimidin-4-one
2-Amino-6-chloro-3H-pyrimidin-4-one
NSC 35655
2-Amino-4-chloropyrimidine-6-one
2-Amino-6-chloro-4(3H)-pyrimidinone
2-Amino-6-chloro-4-pyrimidinone
2-Amino-4-hydroxy-6-chloropyrimidine
6-Chloroisocytosine
2-Amino-4-chloro-6-hydroxypyrimidine
2-Amino-6-chloro-4-pyrimidinol
2-Amino-6-chloro-4(1H)-pyrimidinone
4(3H)-Pyrimidinone, 2-amino-6-chloro-
4-Pyrimidinol, 2-amino-6-chloro-
4(1H)-Pyrimidinone, 2-amino-6-chloro-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.549 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.004289428 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 | 72.75999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.24817 | RDKit |
| molecular_mass | 145.55 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(Cl)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=VBWACOJLJYUFKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 261 °C None | Legacy Database |
| cas-name | 2-Amino-6-chloro-4(1H)-pyrimidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.117199999999997 | RDKit |
