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Molecule
2-(1-Piperazinyl)-4-Amino-6,7-Dimethoxyquinazoline
CAS: 60547-97-9 · C14H19N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60547-97-9
- Molecular Formula
- C14H19N5O2
- Molecular Mass
- 289.34 g/mol
Identifiers
CAS Registry Number
60547-97-9
SMILES
COc1cc2nc(N3CCNCC3)[nH]c(=N)c2cc1OC
InChI Key
APKHJGDGWQDBGM-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
Names and Synonyms
- 2-(1-Piperazinyl)-4-Amino-6,7-Dimethoxyquinazoline Synonym
- 4-Quinazolinamine, 6,7-dimethoxy-2-(1-piperazinyl)- Synonym
- 6,7-Dimethoxy-2-(1-piperazinyl)-4-quinazolinamine Synonym
- 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline Synonym
- 4-Amino-2-(1-piperazinyl)-6,7-dimethoxyquinazoline Synonym
- 2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline Synonym
- 2-(4-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline Synonym
- 2-Piperazino-6,7-dimethoxy-4-quinazolinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.34 g/mol | CAS Common Chemistry |
| 289.33900000000006 g/mol | RDKit | |
| 289.339 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC=2C=C(OC)C(OC)=CC2C1N)N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=APKHJGDGWQDBGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.26 Ų | RDKit |
| LogP | 0.4691700000000004 | RDKit |
| 0.4692 | RDKit | |
| Molar Refractivity | 80.13510000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 289.153874848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 289.34 g/mol. Edit any field — others recompute live.
