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Molecule
2-Amino-6-Chloro-4(1H)-Pyrimidinone
CAS: 1194-21-4 · C4H4ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1194-21-4
- Molecular Formula
- C4H4ClN3O
- Molecular Mass
- 145.55 g/mol
Identifiers
CAS Registry Number
1194-21-4
SMILES
N=c1nc(O)cc(Cl)[nH]1
InChI Key
VBWACOJLJYUFKJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
Names and Synonyms
- 2-Amino-6-Chloro-4(1H)-Pyrimidinone Systematic Name
- 4(1H)-Pyrimidinone, 2-amino-6-chloro- Synonym
- 4-Pyrimidinol, 2-amino-6-chloro- Synonym
- 4(3H)-Pyrimidinone, 2-amino-6-chloro- Synonym
- 2-Amino-6-chloro-4(1H)-pyrimidinone Synonym
- 2-Amino-6-chloro-4-pyrimidinol Synonym
- 2-Amino-4-chloro-6-hydroxypyrimidine Synonym
- 6-Chloroisocytosine Synonym
- 2-Amino-4-hydroxy-6-chloropyrimidine Synonym
- 2-Amino-6-chloro-4-pyrimidinone Synonym
- 2-Amino-6-chloro-4(3H)-pyrimidinone Synonym
- 2-Amino-4-chloropyrimidine-6-one Synonym
- NSC 35655 Synonym
- 2-Amino-6-chloro-3H-pyrimidin-4-one Synonym
- 2-Amino-6-chloro-1H-pyrimidin-4-one Synonym
- 2-Amino-6-chloro-3,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.55 g/mol | CAS Common Chemistry |
| 145.549 g/mol | RDKit | |
| 145.546 g/mol | chempirical lib | |
| 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 |
| 72.76 Ų | RDKit | |
| LogP | 0.24817 | RDKit |
| 0.2482 | RDKit | |
| Molar Refractivity | 31.117199999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.004289428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 145.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4ClN3O.
