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Furo[2,3-D]Pyrimidin-4-Amine
CAS: 186454-70-6 | C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
186454-70-6
Molecular Formula:
C6H5N3O
Molecular Weight:
135.12599999999998 g/mol
Names and Synonyms:
Furo[2,3-D]Pyrimidin-4-Amine
Furo[2,3-d]pyrimidin-4-amine
4-Aminofuro[2,3-d]pyrimidine
Identifiers:
SMILES:
Nc1ncnc2occc12
InChI:
InChI=1S/C6H5N3O/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.94 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.805 | RDKit |
| molecular_mass | 135.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=NC(N)=C2C=COC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3O/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=JPIPZNJBXFDXHH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Furo[2,3-d]pyrimidin-4-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.21640000000001 | RDKit |
