| CAS Number | 1644443-47-9 |
| Catalog Number | AG01ENHN(AGN-PC-3H45LL) |
| Chemical Name | 6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-pyrimidinamine |
| IUPAC Name | 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine |
| InChI | InChI=1S/C14H11ClN6O3/c1-8-6-13(20-19-8)17-12-7-11(15)16-14(18-12)24-10-4-2-9(3-5-10)21(22)23/h2-7H,1H3,(H2,16,17,18,19,20) |
| InChI Key | CEUMAXLRGBKFQP-UHFFFAOYSA-N |
| MDL Number | MFCD31560472 |
| Molecular Formula | C14H11ClN6O3 |
| Molecular Weight | 346.7285 |
| SMILES | ClC1=CC(NC2=NNC(C)=C2)=NC(OC3=CC=C([N](=O)=O)C=C3)=N1 |
| Synonyms | 4-Pyrimidinamine, 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-,
6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-4-pyrimidinamine,
autophinib,
Autophinib,
1644443-47-9,
6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine,
6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-pyrimidinamine,
BCP25844,
EX-A1537,
s8596,
CS-7665,
HY-101920,
AK00783557,
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| Complexity | 431 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 346.731g/mol |
| Monoisotopic Mass | 346.058g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
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