N-[4-(4-フルオロフェニル)-5-ヒドロキシメチル-6-イソプロピルピリミジン-2-イル]-N-メチルメタンスルホンアミド

N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide

HCID 9819937

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 147118-36-3
標準SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CO
InChIKey: MSDYDUNHTAYBHV-UHFFFAOYSA-N
分子式: C16H20FN3O3S
平均分子量: 353.4 g/mol
単同位体質量: 353.12094072

名称と識別子

優先名称: 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
現地名: N-[4-(4-フルオロフェニル)-5-ヒドロキシメチル-6-イソプロピルピリミジン-2-イル]-N-メチルメタンスルホンアミド
英語名: 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methanol
分子式: C16H20FN3O3S
分子量: 353.41

名称と別名

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

名称をさらに表示

N-[4-(4-フルオロフェニル)-5-ヒドロキシメチル-6-イソプロピルピリミジン-2-イル]-N-メチルメタンスルホンアミドZD-2Rosuvastatin-Z74-(4-Fluorophenyl)-6Rosuvastatin calciuM-Z7Rosuvastatin Impurity 78Rosuvastatin EP impurity Z7Rosuvastatin Intermediate Z7rosuvastatin interMediates Z-7Rosuvastatin Pyrimidine Alcohol

Rosuvastatin Hydroxymethyl Impurity4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-isopropyl-2-(N-methylmethanesulfonylamino)pyrimidineN-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropyl-pyrimidin-2-yl]-N-methyl-methanesulfonamideN-(4-(4-Fluorophenyl)-5-(hydroxymethyl)-6- isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-methanolRosuvastatin calcium Z7SCHEMBL2690AK87ZDN6T7

データベース識別子

CAS: 147118-36-3
PubChem CID: 9819937
DTXSID: DTXSID90431324
UNII: AK87ZDN6T7
EC Number: 604-563-9
Nikkaji: J3.038.296J

物性

構造計算による物性

XLogP: 1.7
極性表面積: 91.8 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 24
形式電荷: 0
複雑度: 503

物理化学的性質

融点: 137 · 137-140°C
沸点: 538.3 · 538.3±60.0 °C(Predicted)
比重(密度): 1.317 · 1.317±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 13.02 · 13.02±0.10(Predicted)
色: 白色～淡黄色
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 データベース: 147118 · 147118-36-3(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.