58960221 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 50 51 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 1 1 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 25 26 26 26 24 15 17 19 26 8 9 12 10 11 14 21 25 24 25 10 27 28 11 29 30 31 32 33 34 13 35 36 15 37 38 16 39 40 41 42 18 43 19 20 44 45 23 21 46 22 23 24 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 49 50 51 10.6766 7.1962 7.1962 5.4641 3.732 10.6882 11.5942 5.4641 4.5981 4.5981 3.732 6.3301 6.3301 2.866 7.1962 2.866 8.0622 2 8.0622 8.9282 9.7942 9.7942 8.9282 10.6882 11.5942 7.1962 6.0747 5.6762 4.1996 4.9966 4.9966 4.1996 3.1215 3.52 6.9407 6.5422 5.7196 6.1181 2.2554 2.654 7.8067 7.4082 3.403 2 1.4631 8.9282 8.9282 12.13 6.5762 7.1962 7.8162 -4.5173 -1.4827 -3.4827 1.5173 2.5173 -1.448 -3.0035 2.5173 1.0173 3.0173 1.5173 1.0173 0.0173 3.0173 -0.4827 4.0173 -1.9827 4.5173 -2.9827 -1.4827 -1.9827 -2.9827 -3.4827 -3.5174 -1.9619 -4.4827 2.4096 3.0999 0.5424 0.5424 3.4922 3.4922 1.625 0.9347 0.9096 1.5999 0.125 -0.5653 3.125 2.4347 -0.5904 0.0999 4.3273 5.1373 4.2073 -0.8627 -4.1027 -1.6498 -4.4827 -5.1027 -4.4827 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 19 20 21 22 22 21 25 24 25 19 20 23 21 22 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C5880000000000000B1F000001E02000000000C0EE19E2637D6F7081400A003246364008288293126A009D8203EEE988D6EA2C5FBDB963C2AEEC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(4-allylpiperazin-1-yl)propoxy]-4-chloro-6-methoxy-quinazoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-6-methoxy-7-[3-(4-prop-2-enyl-1-piperazinyl)propoxy]quinazoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloranyl-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(4-allylpiperazino)propoxy]-4-chloro-6-methoxy-quinazoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H25ClN4O2/c1-3-5-23-7-9-24(10-8-23)6-4-11-26-18-13-16-15(12-17(18)25-2)19(20)22-14-21-16/h3,12-14H,1,4-11H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DIIANYRBWPVNCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.1666037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H25ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.1666037 26 0 0 0 0 0 0 0 1 -1