Back to Search
Molecule
5-(2-Methoxyphenoxy)[2,2′-Bipyrimidine]-4,6(1H,5H)-Dione
CAS: 150728-12-4 · C15H12N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 150728-12-4
- Molecular Formula
- C15H12N4O4
- Molecular Mass
- 312.29 g/mol
Identifiers
CAS Registry Number
150728-12-4
SMILES
COc1ccccc1OC1C(=O)N=C(c2ncccn2)N=C1O
InChI Key
ZJMPECSQUMNGPA-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N4O4/c1-22-9-5-2-3-6-10(9)23-11-14(20)18-13(19-15(11)21)12-16-7-4-8-17-12/h2-8,11H,1H3,(H,18,19,20,21)
Names and Synonyms
- 5-(2-Methoxyphenoxy)[2,2′-Bipyrimidine]-4,6(1H,5H)-Dione Systematic Name
- [2,2′-Bipyrimidine]-4,6(1H,5H)-dione, 5-(2-methoxyphenoxy)- Synonym
- [2,2′-Bipyrimidine]-4,6(1H,5H)-dione, 5-(2-methoxyphenoxy)-, (±)- Synonym
- 5-(2-Methoxyphenoxy)[2,2′-bipyrimidine]-4,6(1H,5H)-dione Synonym
- 5-(2-Methoxyphenoxy)-2,2′-bipyrimidine-4,6-(1H,5H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.29 g/mol | CAS Common Chemistry |
| 312.285 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(=O)C1OC=2C=CC=CC2OC)C=3N=CC=CN3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N4O4/c1-22-9-5-2-3-6-10(9)23-11-14(20)18-13(19-15(11)21)12-16-7-4-8-17-12/h2-8,11H,1H3,(H,18,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJMPECSQUMNGPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Methoxyphenoxy)[2,2′-bipyrimidine]-4,6(1H,5H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.26 Ų | RDKit |
| 105.2 Ų | chempirical lib | |
| LogP | 1.1761 | RDKit |
| Molar Refractivity | 81.04980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 312.085854864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 312.29 g/mol. Edit any field — others recompute live.
