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Molecule
Ethyl 4-[[(3-Chloro-4-Methoxyphenyl)Methyl]Amino]-2-(Methylthio)-5-Pyrimidinecarboxylate
CAS: 330785-81-4 · C16H18ClN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330785-81-4
- Molecular Formula
- C16H18ClN3O3S
- Molecular Mass
- 367.86 g/mol
Identifiers
CAS Registry Number
330785-81-4
SMILES
CCOC(=O)c1cnc(SC)[nH]c1=NCc1ccc(OC)c(Cl)c1
InChI Key
WLOQDGSMJNYRRC-UHFFFAOYSA-N
InChI
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
Names and Synonyms
- Ethyl 4-[[(3-Chloro-4-Methoxyphenyl)Methyl]Amino]-2-(Methylthio)-5-Pyrimidinecarboxylate Systematic Name
- 5-Pyrimidinecarboxylic acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, ethyl ester Synonym
- Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate Synonym
- 4-(3-Chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.86 g/mol | CAS Common Chemistry |
| 367.85800000000006 g/mol | RDKit | |
| 367.858 g/mol | RDKit | |
| 367.848 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(N=C1NCC2=CC=C(OC)C(Cl)=C2)SC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=WLOQDGSMJNYRRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.57000000000001 Ų | RDKit |
| 76.57 Ų | RDKit | |
| LogP | 3.071200000000002 | RDKit |
| 3.0712 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 93.59620000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 367.07574011599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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100
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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.
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MW = 367.86 g/mol. Edit any field — others recompute live.
