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

HCID 9819937CAS 147118-36-3

기본 정보

표준 SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CO
InChIKey: MSDYDUNHTAYBHV-UHFFFAOYSA-N
분자식: C16H20FN3O3S
평균 분자량: 353.4 g/mol
단동위원소 질량: 353.12094072

이름 및 식별자

우선 이름: 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
영어명: 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methanol
분자식: C16H20FN3O3S
분자량: 353.41

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 91.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 503

물리화학적 성질

녹는점: 137 · 137-140°C
끓는 점: 538.3 · 538.3±60.0 °C(Predicted)
밀도: 1.317 · 1.317±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.02 · 13.02±0.10(Predicted)
색상: 흰색에서 밝은 노란색
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

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.