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Molecule
4-(3-Bromophenylamino)-6,7-Dimethoxyquinazoline
CAS: 153436-54-5 · C16H14BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153436-54-5
- Molecular Formula
- C16H14BrN3O2
- Molecular Mass
- 360.21 g/mol
Identifiers
CAS Registry Number
153436-54-5
SMILES
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChI Key
LSPANGZZENHZNJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
Names and Synonyms
- 4-(3-Bromophenylamino)-6,7-Dimethoxyquinazoline Systematic Name
- 4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy- Synonym
- N-(3-Bromophenyl)-6,7-dimethoxy-4-quinazolinamine Synonym
- PD 153035 Synonym
- 4-(3-Bromophenylamino)-6,7-dimethoxyquinazoline Synonym
- WHI-P 79 Synonym
- AG 1517 Synonym
- SU 5271 Synonym
- 4-(3-Bromophenylamino)-6,7-bis(methoxy)quinazoline Synonym
- NSC 669364 Synonym
- (3-Bromophenyl)(6,7-dimethoxyquinazolin-4-yl)amine Synonym
- GI 230329A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.21 g/mol | CAS Common Chemistry |
| 360.2110000000001 g/mol | RDKit | |
| 360.211 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)NC=2N=CN=C3C=C(OC)C(OC)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LSPANGZZENHZNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 4-(3-Bromophenylamino)-6,7-dimethoxyquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.27000000000001 Ų | RDKit |
| 56.27 Ų | RDKit | |
| 55.21 Ų | chempirical lib | |
| LogP | 4.153100000000003 | RDKit |
| 4.1531 | RDKit | |
| Molar Refractivity | 90.06670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 359.02693878799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 360.21 g/mol. Edit any field — others recompute live.
