18770841 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 17 8 8 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 23 25 26 26 26 27 27 27 21 20 26 24 27 8 9 12 10 11 13 12 23 17 23 10 28 29 11 30 31 32 33 34 35 14 15 16 17 18 21 36 22 37 19 20 38 24 39 24 25 25 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 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 41 42 43 44 45 46 47 48 4.5567 2.866 2.866 6.3465 6.3233 7.2641 6.358 7.2067 5.4747 7.1951 5.4632 6.358 6.3118 5.4641 5.44 7.172 5.4641 4.5981 4.5981 3.732 5.4285 7.1604 7.2641 3.732 6.2887 2 2.866 7.816 7.4254 5.2694 4.863 7.4004 7.8069 4.8539 5.2444 4.9067 7.7125 4.5981 4.5981 7.6937 7.7998 6.2815 2.31 1.4631 1.69 3.486 2.866 2.246 -4.4971 1.5171 3.5171 0.4825 -1.5173 1.9963 3.5518 -0.0274 -0.0074 -1.0274 -1.0074 1.4825 -2.5173 2.0171 -3.0072 -3.0272 3.0171 1.5171 3.5171 2.0171 -4.0072 -4.0272 3.038 3.0171 -4.5171 2.0171 4.5171 -0.1422 0.5527 0.5776 -0.108 -1.6124 -0.9268 -0.8926 -1.5875 -2.691 -2.7235 0.8971 4.1371 -4.3434 3.35 -5.1371 2.5541 2.3271 1.4802 4.5171 5.1371 4.5171 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 13 13 14 14 15 16 17 18 19 20 21 22 12 23 17 23 14 15 16 17 18 21 22 19 20 24 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0EC19E2637F6F7081400A003266364008288293127A009D8203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21ClN4O2/c1-26-18-11-16-17(12-19(18)27-2)22-13-23-20(16)25-8-6-24(7-9-25)15-5-3-4-14(21)10-15/h3-5,10-13H,6-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSEFPQZGWLHPGF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.1353036 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.1353036 27 0 0 0 0 0 0 0 1 -1