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Ethyl 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Benzoate
CAS: 641569-97-3 | C19H18N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
641569-97-3
Molecular Formula:
C19H18N4O2
Molecular Mass:
334.38 g/mol
Names and Synonyms:
Ethyl 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Benzoate
Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, ethyl ester
Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChI:
InChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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 | 334.38 g/mol | CAS Common Chemistry |
| 334.379 g/mol | RDKit | |
| 334.14297581600005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N4O2/c1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15/h4-12H,3H2,1-2H3,(H,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=SYTLMFJJRMLMIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.0 Ų | RDKit |
| LogP | 3.7673200000000016 | RDKit |
| Molar Refractivity | 95.68120000000002 | RDKit |
