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1,6-Dihydro-6-Imino-4-(1-Piperidinyl)-1-(Sulfooxy)-2-Pyrimidinamine
CAS: 83701-22-8 | C9H15N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83701-22-8
Molecular Formula:
C9H15N5O4S
Molecular Mass:
289.32 g/mol
Names and Synonyms:
1,6-Dihydro-6-Imino-4-(1-Piperidinyl)-1-(Sulfooxy)-2-Pyrimidinamine
2-Pyrimidinamine, 1,6-dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-
1,6-Dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-2-pyrimidinamine
Minoxidil sulfate
Identifiers:
SMILES:
N=c1cc(N2CCCCC2)[nH]c(=N)n1OS(=O)(=O)O
InChI:
InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17)
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 | 289.32 g/mol | CAS Common Chemistry |
| 289.31700000000006 g/mol | RDKit | |
| 289.08447495999997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)ON1C(=N)C=C(N=C1N)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KVOZMWUBYWDGEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.26 Ų | RDKit |
| LogP | -1.0031599999999983 | RDKit |
| Molar Refractivity | 64.68470000000002 | RDKit |
