21002832 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 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 24 25 25 25 22 25 6 7 11 8 9 10 11 21 15 21 8 26 27 9 28 29 30 31 32 33 13 14 12 15 17 16 34 18 35 20 19 23 22 36 19 37 38 24 39 40 24 41 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 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 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 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 5.532 7.2641 5.532 5.532 7.2641 4.6381 5.532 6.3981 4.6381 7.2641 3.732 8.1301 3.732 2 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 7.801 4.9951 4.6453 4.9951 6.3981 4.6453 7.801 7.8201 8.6671 8.4401 3.1963 2.3079 1.4619 1.6921 1.9585 0.9827 -1.0173 2.4827 3.9827 0.4827 0.4827 -0.5173 -0.5173 -2.0173 1.9827 2.4827 -2.5173 -2.5173 3.4827 -3.5173 1.948 -3.5173 -4.0173 4.0173 3.4827 2.4618 -4.0173 3.5035 2.4552 1.0653 0.375 0.375 1.0653 -0.4097 -1.0999 -1.0999 -0.4097 -2.2073 -2.2073 1.328 -3.8273 -4.6373 4.6373 3.7927 -4.5543 -4.3273 -3.4804 3.8156 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 10 10 11 12 12 13 14 15 16 17 18 20 22 11 21 15 21 13 14 12 15 17 16 18 20 19 22 19 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 426 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19E0637F6F7081400A003266364008288293122A009D8203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0100E00400140000200000080028000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(m-tolyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(3-methylphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methoxy-4-[4-(m-tolyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N4O/c1-15-4-3-5-16(12-15)23-8-10-24(11-9-23)20-18-13-17(25-2)6-7-19(18)21-14-22-20/h3-7,12-14H,8-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFHDVJQDTRTRSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 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 CC1=CC(=CC=C1)N2CCN(CC2)C3=NC=NC4=C3C=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2CCN(CC2)C3=NC=NC4=C3C=C(C=C4)OC 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