68854294 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 52 53 54 55 56 57 58 59 60 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 31 31 31 11 15 20 30 20 29 31 13 18 21 13 16 16 17 9 10 32 33 11 34 35 12 36 37 38 39 20 40 41 14 17 19 16 42 43 22 24 25 23 44 45 46 47 26 48 26 51 27 49 28 50 52 29 53 29 54 55 56 57 58 59 60 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 6.3981 9.8622 8.1301 8.1301 4.666 5.5321 4.666 8.1301 7.2641 8.1301 7.2641 8.9962 4.666 3.8 6.3981 5.5321 3.8 5.5321 2.9061 8.9962 3.8 2.9061 2 6.3981 5.5321 2 7.2641 6.3981 7.2641 9.8622 8.1301 8.3422 8.7407 7.0521 6.6535 7.9181 7.5196 7.4762 7.8747 9.2082 9.6067 6.6101 7.0087 2.9132 3.49 3.2631 4.11 2.9132 6.3981 4.9951 1.4643 1.4643 7.801 6.3981 10.4822 9.8622 9.2422 7.5101 8.1301 8.7501 0.5 5.5 5.5 -5.5 -3.5 -2 -0.5 2.5 2 3.5 1 4 -2.5 -2 -0.5 -1 -1 -4 -2.5347 5 -4 -0.4653 -2.0208 -3.5 -5 -0.9792 -4 -5.5 -5 6.5 -6.5 1.9174 2.6077 2.5826 1.8923 4.0826 3.3923 0.4174 1.1077 3.4174 4.1077 -1.0826 -0.3923 -3.1546 -3.4631 -4.31 -4.5369 0.1546 -2.88 -5.31 -2.3329 -0.6671 -3.69 -6.12 6.5 7.12 6.5 -6.5 -7.12 -6.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 14 14 17 18 18 19 22 23 24 25 27 28 13 16 16 17 14 17 19 22 24 25 23 26 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 527 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0CA19F0633FEF7081400A80326F26C048288292122A00998213E6C988E2EF2C4F9DB8734286CC013D8E827B8C8000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methoxy]hexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]methoxy]hexanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-(4-methoxy-<I>N</I>-methylanilino)quinazolin-2-yl]methoxy]hexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]hexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl]methoxy]hexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methoxy]hexanoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H29N3O4/c1-27(18-12-14-19(29-2)15-13-18)24-20-9-6-7-10-21(20)25-22(26-24)17-31-16-8-4-5-11-23(28)30-3/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CRLBLCZFXQVUMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.21580641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H29N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)COCCCCCC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)COCCCCCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.21580641 31 0 0 0 0 0 0 0 1 -1