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6-Amino-1,3-Dipropyl-2,4(1H,3H)-Pyrimidinedione
CAS: 41862-14-0 | C10H17N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41862-14-0
Molecular Formula:
C10H17N3O2
Molecular Mass:
211.27 g/mol
Names and Synonyms:
6-Amino-1,3-Dipropyl-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dipropyl-
6-Amino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione
6-Amino-1,3-dipropyluracil
Identifiers:
SMILES:
CCCn1c(N)cc(=O)n(CCC)c1=O
InChI:
InChI=1S/C10H17N3O2/c1-3-5-12-8(11)7-9(14)13(6-4-2)10(12)15/h7H,3-6,11H2,1-2H3
Key Properties
Melting Point
136-138 °C
CAS Common Chemistry
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 | 211.27 g/mol | CAS Common Chemistry |
| 211.26499999999993 g/mol | RDKit | |
| 211.132076784 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N)N(C(=O)N1CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N3O2/c1-3-5-12-8(11)7-9(14)13(6-4-2)10(12)15/h7H,3-6,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWYIZMBRAYKRFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | 6-Amino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.02 Ų | RDKit |
| LogP | 0.4121999999999999 | RDKit |
| Molar Refractivity | 59.95640000000002 | RDKit |
