68024119 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 16 8 7 7 7 7 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 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 14 22 17 23 8 12 28 9 13 29 9 12 11 12 9 11 15 10 24 25 14 26 27 16 17 30 31 20 18 32 19 33 34 35 19 36 37 21 38 22 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 6.4551 6.3981 6.3981 4.666 5.5321 4.666 3.8 6.3981 4.666 7.2641 3.8 5.5321 5.5321 7.2641 2.9061 2.9061 5.5321 2 2 8.0731 7.7641 6.7641 6.3981 6.186 5.7875 7.4762 7.8747 6.935 4.1291 6.1426 5.7441 2.9132 2.9132 4.9215 5.32 1.4643 1.4643 8.6628 8.1285 6.3997 5.7781 6.3981 7.0181 4.0684 -4.0194 0.9806 -2.0194 -0.5194 0.9806 -0.5194 1.9806 -1.0194 2.4806 0.4806 0.4806 -2.5194 3.4806 -1.0541 1.0152 -3.5194 -0.5402 0.5014 4.0684 5.0194 5.0194 -5.0194 2.5632 1.8729 1.898 2.5882 0.6706 -2.3294 -2.6271 -1.9368 -1.674 1.6352 -3.4118 -4.102 -0.8523 0.8135 3.8768 5.521 5.521 -5.0194 -5.6394 -5.0194 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 7 11 14 15 16 18 20 21 14 22 9 12 11 12 9 11 15 16 20 18 19 19 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 347 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001200000003C4000000000000000B1FC00001E04100000000C08E5DE06B3F1F6C81408A403266264008380A9210AB04998B83864988A28A2E0D9D1852408689002F8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2-methoxyethyl)-N2-[2-(2-thienyl)ethyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2-methoxyethyl)-N2-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(2-methoxyethyl)-2-<I>N</I>-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(2-methoxyethyl)-2-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2-methoxyethyl)-N2-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxyethyl-[2-[2-(2-thienyl)ethylamino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N4OS/c1-22-11-10-18-16-14-6-2-3-7-15(14)20-17(21-16)19-9-8-13-5-4-12-23-13/h2-7,12H,8-11H2,1H3,(H2,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMIOLXSLRRWSGF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13578245 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC1=NC(=NC2=CC=CC=C21)NCCC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC1=NC(=NC2=CC=CC=C21)NCCC3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13578245 23 0 0 0 0 0 0 0 1 -1