52675164 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 41 42 43 44 45 46 47 48 49 8 8 8 7 7 7 7 7 6 6 6 6 6 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 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 21 21 22 22 24 24 24 25 25 26 26 27 27 28 23 8 8 9 10 13 11 12 14 15 21 41 15 23 20 11 29 30 12 31 32 33 34 35 36 15 37 38 16 17 18 39 19 40 20 24 20 42 22 25 23 26 43 44 45 27 46 28 47 28 48 49 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 47 48 49 4.666 12.4603 13.3263 7.2641 8.9962 4.666 5.5321 12.4603 7.2641 8.1301 8.1301 8.9962 6.3981 9.8622 5.5321 10.7282 9.8622 11.5942 10.7282 11.5942 3.8 3.8 4.666 12.4603 2.9061 2.9061 2 2 7.0521 6.6535 7.7316 8.5287 8.5287 7.7316 9.2082 9.6067 5.9996 6.7966 10.7282 9.3252 4.666 10.7282 12.1503 12.9972 12.7703 2.9132 2.9132 1.4643 1.4643 1.06 2.56 1.06 -1.44 -0.44 -1.94 -0.44 1.56 -0.44 -1.94 0.06 -1.44 -1.94 0.06 -1.44 -0.44 1.06 0.06 1.56 1.06 -1.44 -0.44 0.06 -0.44 -1.9747 0.0947 -1.4608 -0.4192 0.1426 -0.5477 -2.415 -2.415 0.5349 0.5349 -2.0226 -1.3323 -2.415 -2.415 -1.06 1.37 -2.56 2.18 -0.9769 -0.75 0.0969 -2.5946 0.7146 -1.7729 -0.1071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 14 16 17 18 19 21 21 22 22 25 26 27 15 21 15 23 16 17 18 19 20 20 22 25 23 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609000C8C9C71888008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitro-phenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitrophenyl)-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitro-phenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-methyl-4-nitro-phenyl)piperazino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21N5O3/c1-14-12-15(6-7-18(14)25(27)28)24-10-8-23(9-11-24)13-19-21-17-5-3-2-4-16(17)20(26)22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IYOQNYXXQPVYQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.16443955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.16443955 28 0 0 0 0 0 0 0 1 -1