69923857 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 8 8 8 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 26 27 27 28 28 29 29 30 30 30 31 31 31 32 33 33 33 25 64 25 26 33 10 16 46 15 21 25 16 18 16 24 24 30 31 11 12 15 34 13 14 35 13 36 37 14 38 39 40 41 42 43 44 45 18 19 24 20 22 47 48 23 49 50 26 27 23 51 52 53 54 28 29 55 32 56 32 57 58 59 60 61 62 63 65 66 67 68 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 11.5942 9.8622 10.7282 6.3981 10.7282 4.666 5.5321 4.666 8.9962 7.2641 8.9962 8.1301 8.1301 7.2641 9.8622 5.5321 3.8 3.8 2.9061 2.9061 11.5942 2 2 4.666 10.7282 11.5942 12.4603 12.4603 13.3263 5.5321 3.8 13.3263 10.7282 9.5331 6.7272 9.6067 9.2082 7.7316 8.5287 8.5287 7.7316 6.6535 7.0521 9.4637 10.2607 6.3981 2.5124 3.3107 3.3107 2.5124 1.3891 1.7909 1.7909 1.3891 12.4603 12.4603 13.8632 5.2221 6.069 5.8421 3.49 3.2631 4.11 11.5942 13.8632 10.1082 10.7282 11.3482 1.94 1.94 -1.56 1.94 0.44 1.94 0.44 -1.06 0.44 1.44 1.44 -0.06 1.94 0.44 -0.06 1.44 0.44 1.44 -0.0947 1.9747 -0.06 0.4192 1.4608 -0.06 1.44 -1.06 0.44 -1.56 -0.06 -1.56 -1.56 -1.06 -2.56 0.75 1.13 1.3323 2.0226 -0.5349 -0.5349 2.415 2.415 0.5477 -0.1426 -0.5349 -0.5349 2.56 -0.5737 -0.5644 2.4444 2.4537 0.5253 -0.1645 2.0445 1.3547 1.06 -2.18 0.25 -2.0969 -1.87 -1.0231 -1.0231 -1.87 -2.0969 2.56 -1.37 -2.56 -3.18 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 21 21 26 27 28 29 16 18 16 24 18 24 26 27 28 29 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1C000001E00100800000D2CC19E0633FE97C81600A80326627C008288292122A00998A03F6C988E2E22C4F9DB8534286CD613D8E82790C0000E00000000000010001000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H35N5O3/c1-29(2)23-19-8-4-5-9-20(19)27-24(28-23)26-18-14-12-17(13-15-18)16-30(25(31)32)21-10-6-7-11-22(21)33-3/h6-7,10-11,17-18H,4-5,8-9,12-16H2,1-3H3,(H,31,32)(H,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXPHAAJMZPMALW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.27399000 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H35N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=C1CCCC2)NC3CCC(CC3)CN(C4=CC=CC=C4OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=C1CCCC2)NC3CCC(CC3)CN(C4=CC=CC=C4OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.27399000 33 0 0 0 0 0 0 0 1 -1