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4-Amino-6-Chloro-5-Pyrimidinecarboxaldehyde
CAS: 14160-93-1 | C5H4ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14160-93-1
Molecular Formula:
C5H4ClN3O
Molecular Mass:
157.56 g/mol
Names and Synonyms:
4-Amino-6-Chloro-5-Pyrimidinecarboxaldehyde
5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-
4-Amino-6-chloro-5-pyrimidinecarboxaldehyde
6-Chloro-5-difluoromethyl-pyrimidin-4-ylamine
Identifiers:
SMILES:
N=c1[nH]cnc(Cl)c1C=O
InChI:
InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)
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 |
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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 | 157.56 g/mol | CAS Common Chemistry |
| 157.004289428 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(Cl)=NC=NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GOJNFUXEBVBARW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-6-chloro-5-pyrimidinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.6 Ų | RDKit |
| LogP | 0.3550700000000001 | RDKit |
| Molar Refractivity | 34.83990000000001 | RDKit |
