Cas no 500293-29-8 (Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-)
![Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]- structure](https://ossimg.kuujia.com/scimg/500500/500293-29-8x500.png)
500293-29-8 structure
Product Name:Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-
CAS No:500293-29-8
MF:C20H17N5O
MW:343.381883382797
CID:365825
PubChem ID:11290849
Update Time:2025-04-19
Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-
- LogP
- 4-({4-[(4-Formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl}amino)be nzonitrile
- starbld0002266
- SCHEMBL10179548
- 500293-29-8
- AKOS015917731
- FT-0687646
- 4-((4-((4-Formyl-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile
-
- Inchi： 1S/C20H17N5O/c1-13-9-16(12-26)10-14(2)19(13)24-18-7-8-22-20(25-18)23-17-5-3-15(11-21)4-6-17/h3-10,12H,1-2H3,(H2,22,23,24,25)
- InChI Key： JVBGOWLILCYEFI-UHFFFAOYSA-N
- SMILES： O=CC1C=C(C)C(=C(C)C=1)NC1C=CN=C(NC2C=CC(C#N)=CC=2)N=1
Computed Properties
- Exact Mass: 343.14351
- Monoisotopic Mass: 343.143
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 5
- Complexity: 498
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 90.7A^2
- XLogP3: 3.9
Experimental Properties
- Density: 1.29±0.1 g/cm3 (20 oC 760 Torr),
- Boiling Point: 594.4°C at 760 mmHg
- Flash Point: 313.3°C
- Refractive Index: 1.66
- Solubility: Insuluble (1.0E-4 g/L) (25 oC),
- PSA: 90.7
Benzonitrile,4-[[4-[(4-formyl-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]- Related Literature
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Somenath Panda,Kaushik Kundu,Anusha Basaiahgari,Sanjib Senapati,Ramesh L. Gardas New J. Chem., 2018,42, 7105-7118
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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5. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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