CAS 147118-36-3 N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide (HCID 9819937)

Substructure search Find similar structures

Basic information

CAS: 147118-36-3
Standard SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CO
InChIKey: MSDYDUNHTAYBHV-UHFFFAOYSA-N
Molecular formula: C16H20FN3O3S
Average molar mass: 353.4 g/mol
Monoisotopic mass: 353.12094072

Names & identifiers

Preferred name: N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
IUPAC: N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
English name: 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methanol
Molecular formula: C16H20FN3O3S
Molecular weight: 353.41

Names & synonyms

N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamideRefChem:826938604-563-9147118-36-34-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsufonyl)amino]pyrimidine-5-yl-methanol4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methanolMFCD080639175-(Hydroxymethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidineN-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamideN-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamideMETHANESULFONAMIDE, N-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-6-(1-METHYLETHYL)-2-PYRIMIDINYL]-N-METHYL-N-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-6-(PROPAN-2-YL)PYRIMIDIN-2-YL]-N-METHYLMETHANESULFONAMIDE

Show more names

ZD-2Rosuvastatin-Z74-(4-Fluorophenyl)-6Rosuvastatin calciuM-Z7Rosuvastatin Impurity 78

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 91.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 503

Physicochemical properties

Melting point: 137 · 137-140°C
Boiling point: 538.3 · 538.3±60.0 °C(Predicted)
Density: 1.317 · 1.317±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 13.02 · 13.02±0.10(Predicted)
color: White to Light Yellow
InChI: InChI=1S/C16H20FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-8,10,21H,9H2,1-4H3
InChIKey: MSDYDUNHTAYBHV-UHFFFAOYSA-N
SMILES: CS(N(C1=NC(C(C)C)=C(CO)C(C2=CC=C(F)C=C2)=N1)C)(=O)=O
CAS DataBase Reference: 147118 · 147118-36-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 7.7% (1 of 13) of reports.

Warning

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.