| CAS Number | 1353978-27-4 |
| Catalog Number | AG009I7N(AGN-PC-0H0Y38) |
| Chemical Name | tert-butyl N-{1-[6-ethoxy-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}carbamate |
| IUPAC Name | tert-butyl N-[1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamate |
| InChI | InChI=1S/C17H28N4O3S/c1-6-23-14-11-13(19-15(20-14)25-5)21-9-7-12(8-10-21)18-16(22)24-17(2,3)4/h11-12H,6-10H2,1-5H3,(H,18,22) |
| InChI Key | LTRCBMSMNGAFHD-UHFFFAOYSA-N |
| MDL Number | MFCD21098654 |
| Molecular Formula | C17H28N4O3S |
| Molecular Weight | 368.4942 |
| SMILES | O=C(OC(C)(C)C)NC1CCN(C2=NC(SC)=NC(OCC)=C2)CC1 |
| Synonyms | 1353978-27-4,
tert-Butyl (1-(6-ethoxy-2-(methylthio)pyrimidin-4-yl)piperidin-4-yl)carbamate,
[1-(6-Ethoxy-2-methylsulfanyl-pyrimidin-4-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester,
ZINC79439301,
AKOS024463463,
AK159564,
AJ-123436,
AX8292860,
CS-0061660,
ST24049437,
[1-(6-Ethoxy-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid tert-butyl ester,
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| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 368.188g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 368.496g/mol |
| Monoisotopic Mass | 368.188g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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