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Molecule
N4-(3-Chloro-4-Fluorophenyl)-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-4,6-Quinazolinediamine
CAS: 314771-76-1 · C18H16ClFN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 314771-76-1
- Molecular Formula
- C18H16ClFN4O2
- Molecular Mass
- 374.80 g/mol
Identifiers
CAS Registry Number
314771-76-1
SMILES
Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChI Key
BIQABKFYKJRXII-NSHDSACASA-N
InChI
InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1
Names and Synonyms
- N4-(3-Chloro-4-Fluorophenyl)-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-4,6-Quinazolinediamine Systematic Name
- 4,6-Quinazolinediamine, N4-(3-chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]- Synonym
- N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine Synonym
- 6-Amino-4-[(3-chloro-4-fluorophenyl)amino]-7-[(S)-(tetrahydrofuran-3-yl)oxy]quinazoline Synonym
- (S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.80 g/mol | CAS Common Chemistry |
| 374.8030000000002 g/mol | RDKit | |
| 374.803 g/mol | RDKit | |
| 374.8 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1Cl)NC=2N=CN=C3C=C(OC4COCC4)C(N)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIQABKFYKJRXII-NSHDSACASA-N | CAS Common Chemistry |
| Name | N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.29 Ų | RDKit |
| 81.23 Ų | chempirical lib | |
| LogP | 3.9158000000000017 | RDKit |
| 3.9158 | RDKit | |
| Molar Refractivity | 98.4951 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 374.09458165199993 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 |
|---|
200 ppm
180
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20
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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 = 374.80 g/mol. Edit any field — others recompute live.
