21002800 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 25 25 25 20 25 6 7 10 8 9 11 11 18 14 18 8 26 27 9 28 29 30 31 32 33 12 34 35 13 16 17 14 15 19 20 36 21 37 22 38 40 23 39 23 24 41 24 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 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 2.868 6.3981 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 6.3981 7.2641 5.532 5.532 4.6381 7.2641 8.1301 7.2641 4.6381 3.732 8.1301 8.9962 3.732 8.9962 2 4.9215 5.32 7.4762 7.8747 5.32 4.9215 7.8747 7.4762 5.7875 6.186 4.6453 6.7272 8.1301 4.6453 7.801 8.1301 9.5331 3.1963 9.5331 2.3079 1.4619 1.6921 1.9585 -1.0173 0.9827 2.4827 3.9827 -0.5173 -0.5173 0.4827 0.4827 -2.0173 1.9827 -2.5173 2.4827 3.4827 1.948 -3.5173 -2.0173 3.4827 4.0173 2.4618 -4.0173 -2.5173 3.5035 -3.5173 2.4552 -0.4097 -1.0999 -1.0999 -0.4097 1.0653 0.375 0.375 1.0653 -1.9097 -2.5999 1.328 -3.8273 -1.3973 4.6373 3.7927 -4.6373 -2.2073 3.8156 -3.8273 2.9933 2.7631 1.917 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 12 12 13 13 14 15 16 17 19 20 21 22 11 18 14 18 13 16 17 14 15 19 20 21 22 23 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19E0637F6F7081400A003266364008288293122A009D8203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzylpiperazin-1-yl)-6-methoxy-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(phenylmethyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzylpiperazin-1-yl)-6-methoxyquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzylpiperazin-1-yl)-6-methoxyquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(phenylmethyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzylpiperazino)-6-methoxy-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O/c1-25-17-7-8-19-18(13-17)20(22-15-21-19)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXQXYSQJZGYSPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.17936134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.17936134 25 0 0 0 0 0 0 0 1 -1