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Molecule
N-(2-Amino-4,6-Dichloro-5-Pyrimidinyl)Formamide
CAS: 171887-03-9 · C5H4Cl2N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171887-03-9
- Molecular Formula
- C5H4Cl2N4O
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
171887-03-9
SMILES
N=c1nc(Cl)c(N=CO)c(Cl)[nH]1
InChI Key
XYWHZUCZNRMJGO-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N4O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H2,8,10,11)
Names and Synonyms
- N-(2-Amino-4,6-Dichloro-5-Pyrimidinyl)Formamide Synonym
- Formamide, N-(2-amino-4,6-dichloro-5-pyrimidinyl)- Synonym
- N-(2-Amino-4,6-dichloro-5-pyrimidinyl)formamide Synonym
- N-(2-Amino-4,6-dichloropyrimidin-5-yl)formamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.014 g/mol | chempirical lib | |
| Canonical SMILES | O=CNC1=C(Cl)N=C(N=C1Cl)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N4O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H2,8,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XYWHZUCZNRMJGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Amino-4,6-dichloro-5-pyrimidinyl)formamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.12 Ų | RDKit |
| LogP | 1.41377 | RDKit |
| 1.4138 | RDKit | |
| Molar Refractivity | 45.243199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.976216108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 207.02 g/mol. Edit any field — others recompute live.
