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Molecule
N1-[2-(Dimethylamino)Ethyl]-5-Methoxy-N1-Methyl-N4-[4-(1-Methyl-1H-Indol-3-Yl)-2-Pyrimidinyl]-2-Nitro-1,4-Benzenediamine
CAS: 1421372-67-9 · C25H29N7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1421372-67-9
- Molecular Formula
- C25H29N7O3
- Molecular Mass
- 475.55 g/mol
Identifiers
CAS Registry Number
1421372-67-9
SMILES
COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChI Key
PKEPAQKEINNCAB-UHFFFAOYSA-N
InChI
InChI=1S/C25H29N7O3/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28)
Names and Synonyms
- N1-[2-(Dimethylamino)Ethyl]-5-Methoxy-N1-Methyl-N4-[4-(1-Methyl-1H-Indol-3-Yl)-2-Pyrimidinyl]-2-Nitro-1,4-Benzenediamine Systematic Name
- 1,4-Benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro- Synonym
- N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine Synonym
- 1,4-Benzenediamine N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.55 g/mol | CAS Common Chemistry |
| 475.55300000000017 g/mol | RDKit | |
| 475.553 g/mol | RDKit | |
| 476.561 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(NC=2N=CC=C(N2)C3=CN(C=4C=CC=CC34)C)=C(OC)C=C1N(C)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H29N7O3/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=PKEPAQKEINNCAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 101.58999999999999 Ų | RDKit |
| 101.59 Ų | RDKit | |
| 102.3 Ų | chempirical lib | |
| LogP | 4.293500000000003 | RDKit |
| 4.2935 | RDKit | |
| Molar Refractivity | 138.70009999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 475.23318778800007 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 |
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200 ppm
180
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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 = 475.55 g/mol. Edit any field — others recompute live.
