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Molecule
6-Bromo-2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One
CAS: 1016636-76-2 · C13H13BrClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1016636-76-2
- Molecular Formula
- C13H13BrClN3O
- Molecular Mass
- 342.62 g/mol
Identifiers
CAS Registry Number
1016636-76-2
SMILES
Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Cl)ncc12
InChI Key
HJQCAEDIUJXGCQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H13BrClN3O/c1-7-9-6-16-13(15)17-11(9)18(12(19)10(7)14)8-4-2-3-5-8/h6,8H,2-5H2,1H3
Names and Synonyms
- 6-Bromo-2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One Synonym
- Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-bromo-2-chloro-8-cyclopentyl-5-methyl- Synonym
- 6-Bromo-2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one Synonym
- 6-Bromo-2-chloro-8-cyclopentyl-5-methyl-8H-pyrido[2,3-d]pyrimidin-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.62 g/mol | CAS Common Chemistry |
| 342.624 g/mol | RDKit | |
| 342.621 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Br)=C(C=2C=NC(Cl)=NC2N1C3CCCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13BrClN3O/c1-7-9-6-16-13(15)17-11(9)18(12(19)10(7)14)8-4-2-3-5-8/h6,8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJQCAEDIUJXGCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.78 Ų | RDKit |
| LogP | 3.6309200000000024 | RDKit |
| 3.6309 | RDKit | |
| Molar Refractivity | 78.75000000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 340.99305181600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 342.62 g/mol. Edit any field — others recompute live.
