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Molecule
6-Methyl-N-[4-(Pyridin-3-Yl)Pyrimidin-2-Yl]Benzene-1,3-Diamine
CAS: 152460-10-1 · C16H15N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152460-10-1
- Molecular Formula
- C16H15N5
- Molecular Mass
- 277.33 g/mol
Identifiers
CAS Registry Number
152460-10-1
SMILES
Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChI Key
QGAIPGVQJVGBIA-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N5/c1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21)
Names and Synonyms
- 6-Methyl-N-[4-(Pyridin-3-Yl)Pyrimidin-2-Yl]Benzene-1,3-Diamine Synonym
- 1,3-Benzenediamine, 4-methyl-N3-[4-(3-pyridinyl)-2-pyrimidinyl]- Synonym
- 4-Methyl-N3-[4-(3-pyridinyl)-2-pyrimidinyl]-1,3-benzenediamine Synonym
- N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine Synonym
- 4-Methyl-3-[4-(3-pyridyl)pyrimidin-2-ylamino]aniline Synonym
- 4-Methyl-N′-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine Synonym
- N-(5-Amino-2-methylphenyl)-4-(pyridin-3-yl)pyrimidin-2-ylamine Synonym
- 6-Methyl-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine Synonym
- N-(5-Amino-2-methylphenyl)-6-(pyridin-3-yl)-2-pyrimidinamine Synonym
- 4-Methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,3-benzenediamine Synonym
- N-(5-Amino-2-methylphenyl)-N-[4-(3-pyridyl)pyrimidin-2-yl]amine Synonym
- N-(5-Amino-2-methylphenyl)[4-(3-pyridyl)-2-pyrimidinyl]amine Synonym
- N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)pyrimidin-2-amine Synonym
- 4-Methyl-3-[4-(3-pyridinyl)pyrimidin-2-ylamino]aniline Synonym
- N-(2-Methyl-5-aminophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine Synonym
- 1,3-Benzenediamine 4-methyl-N3-[4-(3-pyridinyl)-2-pyrimidinyl]- Synonym
- 4-Methyl-N3-[4-(3-pyridinyl)-2-pyrimidin-yl]-1,3-benzenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.33 g/mol | CAS Common Chemistry |
| 277.331 g/mol | RDKit | |
| Canonical SMILES | N1=CC=CC(=C1)C=2N=C(N=CC2)NC3=CC(N)=CC=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N5/c1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QGAIPGVQJVGBIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-139 °C | CAS Common Chemistry |
| Name | 6-Methyl-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.72 Ų | RDKit |
| 75.13 Ų | chempirical lib | |
| LogP | 3.1728200000000006 | RDKit |
| 3.1728 | RDKit | |
| Molar Refractivity | 84.13710000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 277.13274548000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 277.33 g/mol. Edit any field — others recompute live.
