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Molecule
5-Bromo-2-Chloro-N-Cyclopentyl-4-Pyrimidinamine
CAS: 733039-20-8 · C9H11BrClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 733039-20-8
- Molecular Formula
- C9H11BrClN3
- Molecular Mass
- 276.56 g/mol
Identifiers
CAS Registry Number
733039-20-8
SMILES
Clc1ncc(Br)c(=NC2CCCC2)[nH]1
InChI Key
DIVUXBABVYOIOT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrClN3/c10-7-5-12-9(11)14-8(7)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,12,13,14)
Names and Synonyms
- 5-Bromo-2-Chloro-N-Cyclopentyl-4-Pyrimidinamine Synonym
- 4-Pyrimidinamine, 5-bromo-2-chloro-N-cyclopentyl- Synonym
- 5-Bromo-2-chloro-N-cyclopentyl-4-pyrimidinamine Synonym
- N-(5-Bromo-2-chloropyrimidin-4-yl)(cyclopentyl)amine Synonym
- 5-Bromo-2-chloro-4-(cyclopentylamino)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.56 g/mol | CAS Common Chemistry |
| 276.56499999999994 g/mol | RDKit | |
| 276.565 g/mol | RDKit | |
| 276.562 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(Br)C(=N1)NC2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrClN3/c10-7-5-12-9(11)14-8(7)13-6-3-1-2-4-6/h5-6H,1-4H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DIVUXBABVYOIOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-chloro-N-cyclopentyl-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.04 Ų | RDKit |
| LogP | 2.6689 | RDKit |
| 2.56 | chempirical lib | |
| Molar Refractivity | 59.116700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 274.982487132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 276.56 g/mol. Edit any field — others recompute live.
