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3-[2-Chloro-4-(Cyclopentylamino)-5-Pyrimidinyl]-2-Propyn-1-Ol
CAS: 1374639-76-5 | C12H14ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1374639-76-5
Molecular Formula:
C12H14ClN3O
Molecular Mass:
251.72 g/mol
Names and Synonyms:
3-[2-Chloro-4-(Cyclopentylamino)-5-Pyrimidinyl]-2-Propyn-1-Ol
2-Propyn-1-ol, 3-[2-chloro-4-(cyclopentylamino)-5-pyrimidinyl]-
3-[2-Chloro-4-(cyclopentylamino)-5-pyrimidinyl]-2-propyn-1-ol
Identifiers:
SMILES:
OCC#Cc1cnc(Cl)[nH]c1=NC1CCCC1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.72 g/mol | CAS Common Chemistry |
| 251.71699999999996 g/mol | RDKit | |
| 251.082539748 g/mol | RDKit | |
| 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 |
| LogP | 1.2502 | RDKit |
| Molar Refractivity | 65.38050000000003 | RDKit |
