| CAS Number | 874298-03-0 |
| Catalog Number | AG01DX8P |
| Chemical Name | 1-(pyrimidin-2-yl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea |
| IUPAC Name | 1-pyrimidin-2-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
| InChI | InChI=1S/C17H21BN4O3/c1-16(2)17(3,4)25-18(24-16)12-6-8-13(9-7-12)21-15(23)22-14-19-10-5-11-20-14/h5-11H,1-4H3,(H2,19,20,21,22,23) |
| InChI Key | BQTOVEWOGGCEML-UHFFFAOYSA-N |
| MDL Number | MFCD31648941 |
| Molecular Formula | C17H21BN4O3 |
| Molecular Weight | 340.1846 |
| SMILES | O=C(Nc1ncccn1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 874298-03-0,
1-(Pyrimidin-2-yl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea,
AS-55448,
3-(pyrimidin-2-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea,
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| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.171g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.19g/mol |
| Monoisotopic Mass | 340.171g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 85.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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