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Molecule
3-[2-Chloro-4-(Cyclopentylamino)-5-Pyrimidinyl]-2-Propyn-1-Ol
CAS: 1374639-76-5 · C12H14ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1374639-76-5
- Molecular Formula
- C12H14ClN3O
- Molecular Mass
- 251.72 g/mol
Identifiers
CAS Registry Number
1374639-76-5
SMILES
OCC#Cc1cnc(Cl)[nH]c1=NC1CCCC1
InChI Key
CHGKAGOTEWCHJL-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN3O/c13-12-14-8-9(4-3-7-17)11(16-12)15-10-5-1-2-6-10/h8,10,17H,1-2,5-7H2,(H,14,15,16)
Names and Synonyms
- 3-[2-Chloro-4-(Cyclopentylamino)-5-Pyrimidinyl]-2-Propyn-1-Ol Synonym
- 2-Propyn-1-ol, 3-[2-chloro-4-(cyclopentylamino)-5-pyrimidinyl]- Synonym
- 3-[2-Chloro-4-(cyclopentylamino)-5-pyrimidinyl]-2-propyn-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.72 g/mol | CAS Common Chemistry |
| 251.71699999999996 g/mol | RDKit | |
| 251.717 g/mol | RDKit | |
| 251.714 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(C#CCO)C(=N1)NC2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClN3O/c13-12-14-8-9(4-3-7-17)11(16-12)15-10-5-1-2-6-10/h8,10,17H,1-2,5-7H2,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CHGKAGOTEWCHJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[2-Chloro-4-(cyclopentylamino)-5-pyrimidinyl]-2-propyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.27 Ų | RDKit |
| 56.95 Ų | chempirical lib | |
| LogP | 1.2502 | RDKit |
| Molar Refractivity | 65.38050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 251.082539748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 251.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14ClN3O.
