70578992 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 35 8 8 8 8 7 7 7 7 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 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 1 1 1 1 1 1 6 1 1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 19 20 20 20 23 23 23 24 24 24 25 25 26 27 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 34 36 36 36 37 37 37 38 38 38 19 21 22 34 37 35 38 13 14 15 18 16 17 47 15 20 21 21 22 24 18 25 18 26 26 65 66 16 39 40 17 41 42 19 43 44 45 46 22 23 48 49 28 50 51 29 52 53 27 30 27 31 33 54 55 32 56 57 34 58 35 59 36 60 61 62 63 64 35 67 68 69 70 71 72 73 74 75 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6.732 10.4908 7.0794 2.868 2.868 8.2641 9.9962 9.3774 8.785 6.3981 7.2641 6.3981 9.1301 8.2641 8.4378 9.9962 9.1301 7.2641 7.6718 10.1435 9.5511 7.8454 11.0832 8.9587 5.532 6.3981 5.532 11.8492 9.8984 4.6381 4.6381 10.072 12.7889 3.732 3.732 11.0117 2.8718 2 9.5287 8.7316 7.6535 8.052 10.6067 10.2082 8.7316 9.5287 10.5331 9.6685 10.4535 11.5581 10.7732 8.851 8.3387 11.3743 12.1592 10.006 10.5184 4.6453 4.6453 9.9644 9.452 13.001 13.3715 12.5769 5.8611 6.935 11.2238 11.5943 10.7997 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 -0.1134 1.2546 1.8562 -0.8749 -2.9232 -1.399 -2.399 -0.0722 1.5554 -0.899 -2.399 -3.899 -0.899 -2.399 -0.4142 -1.399 -2.899 -1.399 0.2286 -0.715 0.9126 1.2134 -0.373 2.5402 -1.399 -2.899 -2.399 -1.0158 2.8822 -0.8644 -2.9337 3.867 -0.6737 -1.3782 -2.4198 4.209 0.1251 -2.4265 -0.4241 -0.4241 -2.2914 -2.9816 -1.5067 -0.8164 -3.374 -3.374 -2.709 -1.1135 -1.2519 0.0255 0.164 3.1508 2.5402 -1.4143 -1.5527 2.2716 2.8822 -0.2444 -3.5537 4.4776 3.867 -1.2564 -0.4617 -0.0911 -4.209 -4.209 3.6264 4.4211 4.7916 0.1227 0.7451 0.1275 -1.8884 -2.1186 -2.9647 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 15 19 25 25 26 27 30 31 34 15 21 21 22 18 25 18 26 19 22 27 30 27 31 34 35 35 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 884 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000010000000000000000000000000000000003C5881000000000000B1F000001E00500000018C0CC19E0633F6F7C81400A803277274008288292122A00198A03EECD8AD6EA2C4F8DB94342A6ED73BCAE867B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-ium-1-yl]-5-bromo-1,3-dibutyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazin-1-iumyl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-ium-1-yl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-ium-1-yl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-ium-1-yl]-5-bromanyl-1,3-dibutyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-ium-1-yl]-5-bromo-1,3-dibutyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H37BrN7O4/c1-5-7-11-32-23(21(27)24(35)33(26(32)36)12-8-6-2)34(13-9-29-10-14-34)25-30-18-16-20(38-4)19(37-3)15-17(18)22(28)31-25/h15-16,29H,5-14H2,1-4H3,(H2,28,30,31)/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PXIIKYWFGUNKEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.20904 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H37BrN7O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=C(C(=O)N(C1=O)CCCC)Br)[N+]2(CCNCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=C(C(=O)N(C1=O)CCCC)Br)[N+]2(CCNCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.20904 38 0 0 0 0 0 0 0 1 -1