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Molecule
Benzoic Acid, 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]-, Methyl Ester
CAS: 917392-54-2 · C18H16N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 917392-54-2
- Molecular Formula
- C18H16N4O2
- Molecular Mass
- 320.35 g/mol
Identifiers
CAS Registry Number
917392-54-2
SMILES
COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChI Key
BECBKQYLJDEVDN-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)
Names and Synonyms
- Benzoic Acid, 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]-, Methyl Ester Synonym
- Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, methyl ester Synonym
- Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.35 g/mol | CAS Common Chemistry |
| 320.35200000000003 g/mol | RDKit | |
| 320.352 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=BECBKQYLJDEVDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.0 Ų | RDKit |
| 75.41 Ų | chempirical lib | |
| LogP | 3.377220000000001 | RDKit |
| 3.3772 | RDKit | |
| Molar Refractivity | 91.06420000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 320.12732575200005 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 |
|---|
200 ppm
180
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40
20
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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 = 320.35 g/mol. Edit any field — others recompute live.
