基本情報
- 標準SMILES
CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1- InChIKey
QFEKGVDBVLDUAY-UHFFFAOYSA-N- 分子式
- C22H18F3N3O3
- 平均分子量
- 429.4 g/mol
- 単同位体質量
- 429.13002593
名称と識別子
- 優先名称
- Ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro5-pyrimidinecarboxylate
- IUPAC
- ethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
名称と別名
Ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro5-pyrimidinecarboxylateSCHEMBL392232DB-091500671775-85-2Ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetra-hydro-5-pyrimidinecarboxylateEthyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylateethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylateEthyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3-,4-tetrahydro-5-pyrimidinecarboxylateRacemic ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
データベース識別子
- PubChem CID
- 10477717
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 82.4 Ų
- 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
- 31
- 形式電荷
- 0
- 複雑度
- 778
関連反応
8 件
化合物ノート
読み込み中…