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Dicyclanil
CAS: 112636-83-6 | C8H10N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112636-83-6
Molecular Formula:
C8H10N6
Molecular Mass:
190.21 g/mol
Names and Synonyms:
Dicyclanil
5-Pyrimidinecarbonitrile, 4,6-diamino-2-(cyclopropylamino)-
4,6-Diamino-2-(cyclopropylamino)-5-pyrimidinecarbonitrile
2-(Cyclopropylamino)-4,6-diamino-5-cyanopyrimidine
Dicyclanil
CLiK
Identifiers:
SMILES:
N#Cc1c(N)[nH]c(=NC2CC2)[nH]c1=N
InChI:
InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.21 g/mol | CAS Common Chemistry |
| 190.09669431999998 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=NC(=NC1N)NC2CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PKTIFYGCWCQRSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dicyclanil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.6 Ų | RDKit |
| LogP | -0.6607500000000004 | RDKit |
| Molar Refractivity | 48.71049999999999 | RDKit |
