68884924 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 33 33 33 34 34 34 17 28 34 10 16 47 15 17 48 16 18 16 19 17 21 49 18 26 27 11 12 15 35 13 14 36 13 37 38 14 39 40 41 42 43 44 45 46 20 20 22 23 28 29 24 50 25 51 25 52 53 54 55 56 57 58 59 31 30 60 32 33 32 61 62 63 64 65 66 67 68 2 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 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 12.4603 6.3981 10.7282 5.5321 4.666 12.4603 4.666 8.9962 7.2641 8.1301 8.9962 7.2641 8.1301 9.8622 5.5321 11.5942 4.666 3.8 3.8 13.3263 2.9061 2.9061 2 2 5.5321 3.8 13.3263 14.1923 15.0583 14.1923 15.0583 15.9244 12.4603 9.5331 6.7272 7.7316 8.5287 9.6067 9.2082 6.6535 7.0521 8.5287 7.7316 9.4637 10.2607 6.3981 10.7282 12.4603 2.9132 2.9132 1.4643 1.4643 5.2221 6.069 5.8421 3.49 3.2631 4.11 14.1923 14.1923 15.5953 16.2344 16.4613 15.6144 11.8403 12.4603 13.0803 -1.06 -1.56 1.94 0.44 0.44 1.94 0.44 -1.06 0.44 1.44 -0.06 1.44 0.44 1.94 -0.06 1.44 -0.06 -0.06 1.44 0.44 -0.06 1.9747 -0.0947 1.4608 0.4192 -1.56 -1.56 -1.06 0.44 -0.06 -1.56 -1.06 0.44 -2.56 0.75 1.13 -0.5349 -0.5349 1.3323 2.0226 0.5477 -0.1426 2.415 2.415 -0.5349 -0.5349 2.56 1.06 1.06 2.5946 -0.7146 1.7729 0.1071 -2.0969 -1.87 -1.0231 -1.0231 -1.87 -2.0969 1.06 -2.18 -1.37 -0.0969 0.75 0.9769 -2.56 -3.18 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 18 19 19 20 21 21 22 23 24 28 29 30 31 16 18 16 19 20 20 22 23 28 29 24 25 25 31 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D2CC19E0633F6F7C81400A803266274008288292122A00998A03F6C988E2EA2C4F9DB8534286CD61358E82790C0000E20000040000210005000008000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)-2-quinazolinyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H34N6O2/c1-17-9-14-23(34-4)22(15-17)30-26(33)27-16-18-10-12-19(13-11-18)28-25-29-21-8-6-5-7-20(21)24(31-25)32(2)3/h5-9,14-15,18-19H,10-13,16H2,1-4H3,(H2,27,30,33)(H,28,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PKUOWHAASXFRAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.27432435 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=N3)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=N3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.27432435 34 0 0 0 0 0 0 0 1 -1