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Molecule
Furo[2,3-D]Pyrimidin-4-Amine
CAS: 186454-70-6 · C6H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186454-70-6
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
186454-70-6
SMILES
Nc1ncnc2occc12
InChI Key
JPIPZNJBXFDXHH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9)
Names and Synonyms
- Furo[2,3-D]Pyrimidin-4-Amine Systematic Name
- Furo[2,3-d]pyrimidin-4-amine Synonym
- 4-Aminofuro[2,3-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC(N)=C2C=COC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JPIPZNJBXFDXHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.94 Ų | RDKit |
| 59.97 Ų | chempirical lib | |
| LogP | 0.805 | RDKit |
| Molar Refractivity | 36.21640000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O.
