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Molecule
3-(2-Chloroethyl)-2-Methyl-9-(Phenylmethoxy)-4H-Pyrido[1,2-A]Pyrimidin-4-One
CAS: 147687-17-0 · C18H17ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147687-17-0
- Molecular Formula
- C18H17ClN2O2
- Molecular Mass
- 328.80 g/mol
Identifiers
CAS Registry Number
147687-17-0
SMILES
Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCCl
InChI Key
DFZLZGAIWJGCIJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H17ClN2O2/c1-13-15(9-10-19)18(22)21-11-5-8-16(17(21)20-13)23-12-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3
Names and Synonyms
- 3-(2-Chloroethyl)-2-Methyl-9-(Phenylmethoxy)-4H-Pyrido[1,2-A]Pyrimidin-4-One Systematic Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-2-methyl-9-(phenylmethoxy)- Synonym
- 3-(2-Chloroethyl)-2-methyl-9-(phenylmethoxy)-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 3-(2-Chloroethyl)-2-methyl-9-benzyloxy-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 9-Benzyloxy-3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.80 g/mol | CAS Common Chemistry |
| 328.7990000000001 g/mol | RDKit | |
| 328.799 g/mol | RDKit | |
| 328.796 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=C(N=C2C(OCC=3C=CC=CC3)=CC=CN12)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C18H17ClN2O2/c1-13-15(9-10-19)18(22)21-11-5-8-16(17(21)20-13)23-12-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFZLZGAIWJGCIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Chloroethyl)-2-methyl-9-(phenylmethoxy)-4H-pyrido[1,2-a]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 3.363220000000002 | RDKit |
| 3.3632 | RDKit | |
| 3.06 | chempirical lib | |
| Molar Refractivity | 91.39700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 328.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 328.80 g/mol. Edit any field — others recompute live.
