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Molecule
2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One
CAS: 1013916-37-4 · C13H14ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1013916-37-4
- Molecular Formula
- C13H14ClN3O
- Molecular Mass
- 263.73 g/mol
Identifiers
CAS Registry Number
1013916-37-4
SMILES
Cc1cc(=O)n(C2CCCC2)c2nc(Cl)ncc12
InChI Key
BSKNQSYIDZUXQT-UHFFFAOYSA-N
InChI
InChI=1S/C13H14ClN3O/c1-8-6-11(18)17(9-4-2-3-5-9)12-10(8)7-15-13(14)16-12/h6-7,9H,2-5H2,1H3
Names and Synonyms
- 2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One Systematic Name
- Pyrido[2,3-d]pyrimidin-7(8H)-one, 2-chloro-8-cyclopentyl-5-methyl- Synonym
- 2-Chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one Synonym
- 2-Chloro-8-cyclopentyl-5-methyl-8H-pyrido[2,3-d]pyrimidin-7-one Synonym
- 2-Chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.73 g/mol | CAS Common Chemistry |
| 263.728 g/mol | RDKit | |
| 263.725 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(C=2C=NC(Cl)=NC2N1C3CCCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14ClN3O/c1-8-6-11(18)17(9-4-2-3-5-9)12-10(8)7-15-13(14)16-12/h6-7,9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSKNQSYIDZUXQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.8684200000000013 | RDKit |
| 2.8684 | RDKit | |
| Molar Refractivity | 71.05000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 263.082539748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 263.73 g/mol. Edit any field — others recompute live.
