69787798 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 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 33 33 33 22 32 33 9 15 44 10 22 45 15 17 15 23 23 24 25 22 26 54 11 12 34 13 14 35 13 36 37 14 38 39 40 41 42 43 17 18 23 19 20 46 47 21 48 49 21 50 51 52 53 55 56 57 58 59 60 27 28 29 30 31 61 32 62 63 64 65 32 66 67 68 69 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 10.7282 15.0583 6.3981 9.8622 4.666 5.5321 4.666 11.5942 7.2641 8.9962 8.1301 7.2641 8.9962 8.1301 5.5321 3.8 3.8 2.9061 2.9061 2 2 10.7282 4.666 5.5321 3.8 12.4603 13.3263 12.4603 14.1923 13.3263 13.3263 14.1923 15.9244 6.7272 9.5331 8.5287 7.7316 6.6535 7.0521 9.6067 9.2082 7.7316 8.5287 6.3981 9.8622 2.5124 3.3107 3.3107 2.5124 1.3891 1.7909 1.7909 1.3891 11.5942 5.2221 6.069 5.8421 3.49 3.2631 4.11 11.9233 14.7292 12.7063 13.3263 13.9463 13.3263 15.6144 16.4613 16.2344 0.94 1.44 1.44 -0.56 1.44 -0.06 -1.56 -0.56 0.94 -0.06 1.44 -0.06 0.94 -0.56 0.94 -0.06 0.94 -0.5947 1.4747 -0.0808 0.9608 -0.06 -0.56 -2.06 -2.06 -0.06 -0.56 0.94 -0.06 -1.56 1.44 0.94 0.94 0.63 0.25 1.915 1.915 0.0477 -0.6426 0.8323 1.5226 -1.035 -1.035 2.06 -1.18 -1.0737 -1.0644 1.9444 1.9537 0.0253 -0.6645 1.5445 0.8547 -1.18 -2.5969 -2.37 -1.5231 -1.5231 -2.37 -2.5969 1.25 -0.37 -1.56 -2.18 -1.56 2.06 0.4031 0.63 1.4769 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 16 16 26 26 27 28 29 31 15 17 15 23 17 23 27 28 29 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1C000001E00100000000C2CC19E0633F697C81400A803266274008288292122A00998A03E6C988C2E22C4F9DB8434286CD61348E827B0C0100E00400100000200000081020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methyl-phenyl)urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methyl-phenyl)urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methyl-phenyl)urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H36N6O2/c1-16-15-19(33-4)13-14-21(16)29-25(32)27-18-11-9-17(10-12-18)26-24-28-22-8-6-5-7-20(22)23(30-24)31(2)3/h13-15,17-18H,5-12H2,1-4H3,(H,26,28,30)(H2,27,29,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJDAIJIDKNJNPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.28997441 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H36N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=C(CCCC4)C(=N3)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=C(CCCC4)C(=N3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.28997441 33 0 0 0 0 0 0 0 1 -1