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Molecule
5-Iodo-2-Pyrimidinamine
CAS: 1445-39-2 · C4H4IN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1445-39-2
- Molecular Formula
- C4H4IN3
- Molecular Mass
- 221.00 g/mol
Identifiers
CAS Registry Number
1445-39-2
SMILES
N=c1ncc(I)c[nH]1
InChI Key
HAFKCGZQRIIADX-UHFFFAOYSA-N
InChI
InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
Names and Synonyms
- 5-Iodo-2-Pyrimidinamine Systematic Name
- 2-Pyrimidinamine, 5-iodo- Synonym
- Pyrimidine, 2-amino-5-iodo- Synonym
- 5-Iodo-2-pyrimidinamine Synonym
- 2-Amino-5-iodopyrimidine Synonym
- NSC 48224 Synonym
- 5-Iodopyrimidin-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.00 g/mol | CAS Common Chemistry |
| 221.001 g/mol | RDKit | |
| Canonical SMILES | IC1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HAFKCGZQRIIADX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | 5-Iodo-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.4937700000000001 | RDKit |
| 0.4938 | RDKit | |
| 0.45 | chempirical lib | |
| Molar Refractivity | 37.1594 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.944995128 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
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.
External Resources
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MW = 221.00 g/mol. Edit any field — others recompute live.
