CAS 799842-07-2 N-(5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl)-N-methylmethanesulfonamide (HCID 16638881)

기본 정보

CAS: 799842-07-2
표준 SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CBr
InChIKey: PHEVHIWIKJRWDB-UHFFFAOYSA-N
분자식: C16H19BrFN3O2S
평균 분자량: 416.3 g/mol
단동위원소 질량: 415.03653817

이름 및 식별자

우선 이름: N-(5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl)-N-methylmethanesulfonamide
IUPAC: N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
영어명: 5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine
분자식: C16H19BrFN3O2S
분자량: 416.31

이름 및 동의어

799842-07-2N-(5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl)-N-methylmethanesulfonamideN-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamideRefChem:362292N-[5-Bromomethyl-4-(4-fluorophenyl)-6-isopropylpyrimidine-2-yl]-N-methylmethane sulfonamide5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidineC16H19BrFN3O2SMFCD08694308Rosuvastatin Bromomethyl ImpurityN-[5-(bromomethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamideN-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamideN-(4-(4-Fluorophenyl)-5-bromomethyl-6- isopropylpyrimidin-2-yl)-N-methyl methane sulfonamide

이름 더 보기

Z8N-(5-(bromomethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide? (Rosuvastatin Impurity）Rosuvastatin Z-8Rosuvastatin Impurity 103Rosuvastatin Impurity 079

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 71.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 506

물리화학적 성질

끓는 점: 531.2 · 531.2±60.0 °C(Predicted)
밀도: 1.466 · 1.466
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -0.77 · -0.77±0.10(Predicted)

안전 및 규제

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야

용도5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine is an impurity of Rosuvastatin (R700500), which is a selective, competitive HMG-CoA reductase inhibitor.