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Molecule
N-(2-Methyl-5-Nitrophenyl)-4-(3-Pyridinyl)-2-Pyrimidinamine
CAS: 152460-09-8 · C16H13N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152460-09-8
- Molecular Formula
- C16H13N5O2
- Molecular Mass
- 307.31 g/mol
Identifiers
CAS Registry Number
152460-09-8
SMILES
Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChI Key
OJITWRFPRCHSMX-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
Names and Synonyms
- N-(2-Methyl-5-Nitrophenyl)-4-(3-Pyridinyl)-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, N-(2-methyl-5-nitrophenyl)-4-(3-pyridinyl)- Synonym
- N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine Synonym
- N-(2-Methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidineamine Synonym
- (2-Methyl-5-nitrophenyl)[4-(pyridin-3-yl)pyrimidin-2-yl]amine Synonym
- N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine Synonym
- 2-methyl-5-nitro-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzenamine Synonym
- N-(5-Nitro-2-methylphenyl)-N-[4-(3-pyridyl)pyrimidin-2-yl]amine Synonym
- N-(5-Nitro-2-methylphenyl)[4-(3-pyridyl)-2-pyrimidinyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.31 g/mol | CAS Common Chemistry |
| 307.31300000000005 g/mol | RDKit | |
| 307.313 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=OJITWRFPRCHSMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C | CAS Common Chemistry |
| Name | N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.84 Ų | RDKit |
| 87.41 Ų | chempirical lib | |
| LogP | 3.498820000000001 | RDKit |
| 3.4988 | RDKit | |
| Molar Refractivity | 86.37910000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 307.10692465600005 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
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.
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MW = 307.31 g/mol. Edit any field — others recompute live.
