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Molecule
6-[(3-Chloropropyl)Amino]-1,3-Dimethyl-2,4(1H,3H)-Pyrimidinedione
CAS: 34654-81-4 · C9H14ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34654-81-4
- Molecular Formula
- C9H14ClN3O2
- Molecular Mass
- 231.68 g/mol
Identifiers
CAS Registry Number
34654-81-4
SMILES
Cn1c(NCCCCl)cc(=O)n(C)c1=O
InChI Key
RPYBDDBZRQGARJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3
Names and Synonyms
- 6-[(3-Chloropropyl)Amino]-1,3-Dimethyl-2,4(1H,3H)-Pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, 6-[(3-chloropropyl)amino]-1,3-dimethyl- Synonym
- 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.68 g/mol | CAS Common Chemistry |
| 231.683 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NCCCCl)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPYBDDBZRQGARJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 0.1247999999999998 | RDKit |
| 0.1248 | RDKit | |
| Molar Refractivity | 60.750700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 231.077454368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 231.68 g/mol. Edit any field — others recompute live.
