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Molecule
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
Identifiers
CAS Registry Number
641569-97-3
SMILES
CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChI Key
SYTLMFJJRMLMIO-UHFFFAOYSA-N
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)
Names and Synonyms
- Ethyl 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Benzoate Systematic Name
- Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, ethyl ester Synonym
- Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate Synonym
- 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.38 g/mol | CAS Common Chemistry |
| 334.379 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 |
| 75.41 Ų | chempirical lib | |
| LogP | 3.7673200000000016 | RDKit |
| 3.7673 | RDKit | |
| Molar Refractivity | 95.68120000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 334.14297581600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 334.38 g/mol. Edit any field — others recompute live.
