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Benzoic Acid, 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]-, Methyl Ester
CAS: 917392-54-2 | C18H16N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
917392-54-2
Molecular Formula:
C18H16N4O2
Molecular Mass:
320.35 g/mol
Names and Synonyms:
Benzoic Acid, 4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]-, Methyl Ester
Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, methyl ester
Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate
Identifiers:
SMILES:
COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 320.35 g/mol | CAS Common Chemistry |
| 320.35200000000003 g/mol | RDKit | |
| 320.12732575200005 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 |
| LogP | 3.377220000000001 | RDKit |
| Molar Refractivity | 91.06420000000003 | RDKit |
