| CAS Number | 618092-26-5 |
| Catalog Number | AG00F931(AGN-PC-0WR099) |
| Chemical Name | N-[3,5-Bis(trifluoromethyl)phenyl]-n'-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine |
| IUPAC Name | 1-[3,5-bis(trifluoromethyl)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine |
| InChI | InChI=1S/C14H8F9N5O/c15-12(16,17)5-1-6(13(18,19)20)3-7(2-5)25-10(24)28-11-26-8(14(21,22)23)4-9(29)27-11/h1-4H,(H4,24,25,26,27,28,29) |
| InChI Key | ZXDAKBNIYIBFPN-UHFFFAOYSA-N |
| MDL Number | MFCD05150373 |
| Molecular Formula | C14H8F9N5O |
| Molecular Weight | 433.2318 |
| SMILES | FC(F)(F)C1(=NC(=NC(=C1)O)NC(=N)NC2(=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)) |
| Synonyms | 618092-26-5,
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl)]guanidine,
AC1MD31G,
CTK8E9377,
KS-00003QXV,
DTXSID00382277,
N-[3,5-bis(trifluoromethyl)phenyl]-N'-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine,
ZINC95671152,
1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-oxo-6-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine,
N-[3,5-Bis(trifluoromethyl)phenyl]-N''-[4-oxo-6-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]guanidine,
CID2782765,
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl)guanidine,
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| Complexity | 713 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 433.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 433.238g/mol |
| Monoisotopic Mass | 433.059g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 91.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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