69929487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 18 19 19 19 20 20 20 17 6 7 10 8 9 11 17 18 19 15 18 8 21 22 9 23 24 25 26 27 28 12 13 29 30 31 14 32 16 33 15 17 16 34 20 35 36 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8.1224 4.5923 2.8641 8.9884 8.1224 4.5961 3.7243 3.732 2.8602 5.4564 2 6.3624 5.4564 7.2564 7.2564 6.3624 8.1224 8.9884 9.8544 9.8544 4.8104 5.2063 4.121 3.324 3.3353 4.1324 2.6459 2.2501 1.6879 1.4643 2.3121 6.3696 4.9206 6.3696 9.5444 10.3914 10.1645 10.1645 10.3914 9.5444 -1.2502 -0.2744 -1.2811 0.2497 1.7498 -1.2744 0.2223 -1.7777 -0.2811 0.2289 -1.7844 -0.2849 1.2706 0.2497 1.2498 1.7844 -0.2503 1.2498 -0.2503 1.7498 -1.8562 -1.1644 0.6987 0.6957 -2.2542 -2.2511 0.3007 -0.3911 -1.2487 -2.0965 -2.3201 -0.9049 1.5826 2.4044 -0.7872 -0.5603 0.2867 1.2128 2.0598 2.2867 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 10 10 12 13 14 14 15 17 18 15 18 12 13 14 16 15 17 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A0000000000000000000000000000000000000003C4080000000000000810000001E00000000000C08C1980433C083000000A802277274008200012502000988011864C808603AC0DD91942188608600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methyl-1-piperazinyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methylpiperazin-1-yl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dimethyl-6-(4-methylpiperazino)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N4O/c1-11-16-14-5-4-12(10-13(14)15(20)18(11)3)19-8-6-17(2)7-9-19/h4-5,10H,6-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTLUYZRYWKERDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.16371127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C=C(C=C2)N3CCN(CC3)C)C(=O)N1C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C=C(C=C2)N3CCN(CC3)C)C(=O)N1C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.16371127 20 0 0 0 0 0 0 0 1 -1