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3-[4-(4-Morpholinyl)Pyrido[3′,2′:4,5]Furo[3,2-D]Pyrimidin-2-Yl]Phenol
CAS: 371935-74-9 | C19H16N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
371935-74-9
Molecular Formula:
C19H16N4O3
Molecular Mass:
348.36 g/mol
Names and Synonyms:
3-[4-(4-Morpholinyl)Pyrido[3′,2′:4,5]Furo[3,2-D]Pyrimidin-2-Yl]Phenol
Phenol, 3-[4-(4-morpholinyl)pyrido[3′,2′:4,5]furo[3,2-d]pyrimidin-2-yl]-
3-[4-(4-Morpholinyl)pyrido[3′,2′:4,5]furo[3,2-d]pyrimidin-2-yl]phenol
PI 103
PIK 103
Identifiers:
SMILES:
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChI:
InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.36 g/mol | CAS Common Chemistry |
| 348.36199999999997 g/mol | RDKit | |
| 348.122240372 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C2=NC3=C(OC4=NC=CC=C43)C(=N2)N5CCOCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TUVCWJQQGGETHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[4-(4-Morpholinyl)pyrido[3′,2′:4,5]furo[3,2-d]pyrimidin-2-yl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 84.51 Ų | RDKit |
| LogP | 2.980200000000001 | RDKit |
| Molar Refractivity | 97.23780000000002 | RDKit |
