| CAS Number | 866138-06-9 |
| Catalog Number | AG00IR7M(AGN-PC-0WAX2I) |
| Chemical Name | 5-hexyl-2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(3H)-pyrimidinone |
| IUPAC Name | 5-hexyl-2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4-methyl-1H-pyrimidin-6-one |
| InChI | InChI=1S/C17H26N4O3/c1-4-5-6-7-8-13-11(2)18-17(19-15(13)23)21-16(24)14(9-10-22)12(3)20-21/h20,22H,4-10H2,1-3H3,(H,18,19,23) |
| InChI Key | JOQQJWIDHTUMPI-UHFFFAOYSA-N |
| MDL Number | MFCD05668875 |
| Molecular Formula | C17H26N4O3 |
| Molecular Weight | 334.4133 |
| SMILES | O=C1(NC(=NC(=C1CCCCCC)C)N2(NC(C)=C(C2=O)CCO)) |
| Synonyms | 5-hexyl-2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(3H)-pyrimidinone,
866138-06-9,
5-hexyl-2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-3,4-dihydropyrimidin-4-one,
AC1MW6OA,
MLS000736230,
CHEMBL3145031,
HMS2655L16,
KS-000020XU,
ZINC18159319,
AKOS005102199,
MCULE-5788374624,
SMR000338480,
8W-0335,
5-hexyl-2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-6-methyl-1H-pyrimidin-4-one,
ZINC04024788,
CID3744380,
|
| Complexity | 619 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.2g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.42g/mol |
| Monoisotopic Mass | 334.2g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 94A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number