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概要配置情報関連するPDBエントリー

B0C

概要
表記:N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
組成式:C24 H35 N5 O3
電荷:0
化学式量:441.566 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
OpenEye OEToolkits2.0.6~{N}-[3-(4,5-diethyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl)-4-propoxy-phenyl]-2-(4-methylpiperazin-1-yl)ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O
InChIInChI1.03InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
InChIKeyInChI1.03PIOIVHHIGWTEJQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
SMILESCACTVS3.385CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C
SMILESOpenEye OEToolkits2.0.6CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C

218500

件を2024-04-17に公開中

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