70013285 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 17 17 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 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 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 22 22 23 25 26 26 27 27 27 29 30 31 31 32 32 33 29 30 14 18 19 27 28 15 16 44 24 26 28 21 25 24 25 28 57 58 12 13 14 34 15 35 36 16 37 38 17 39 40 41 42 43 45 46 47 19 20 23 21 48 22 23 24 49 50 29 30 51 52 53 31 32 33 54 33 55 56 1 1 1 1 1 1 2 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 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 14 3 11 17 39 3 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 8.5923 10.359 5.135 5.135 6.8835 2.5369 8.6155 8.627 9.5331 7.2338 4.269 3.403 4.269 5.135 2.5369 3.403 6.001 6.001 6.001 6.8671 7.7331 7.7331 6.8671 8.627 9.5331 9.4756 4.269 7.7437 9.4641 10.3474 10.3243 11.2076 11.196 4.269 3.0044 3.8015 4.8796 4.481 5.672 1.9264 2.3249 3.8015 3.0044 2 6.311 6.538 5.691 6.8671 6.8671 10.0688 4.579 3.732 3.959 10.3171 11.7481 11.7293 6.6138 7.5375 -4.0072 -1.0274 1.0272 -0.9728 -1.9873 3.5272 -2.0074 1.0619 -0.4936 -3.3575 2.5272 2.0272 3.5272 2.0272 2.5272 4.0272 2.5272 0.5272 -0.4728 1.0272 0.5272 -0.4728 -0.9728 -1.0074 0.5481 -2.5173 -0.4728 -2.4973 -3.5173 -2.0274 -4.0272 -2.5374 -3.5373 1.9072 1.5523 1.5523 3.4196 4.1098 1.7172 2.6349 1.9446 4.5022 4.5022 3.8372 1.9903 2.8372 3.0642 1.6472 -1.5928 0.8601 0.0642 -0.1628 -1.0097 -4.6472 -2.2336 -3.8535 -3.3504 -3.898 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 18 18 19 20 21 22 22 26 26 29 30 31 32 21 25 24 25 17 19 20 23 21 22 23 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 646 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 2 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 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000D1EE19E2637F6F7C81400A803266374008288293127A009D8A03EEE988D2EE2C5FBDBC63C2AEED51BCAE827B0D0130E20400102008240104080020401048020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,6-dichlorophenyl)-1-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,6-dichlorophenyl)-1-[6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinyl]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,6-dichlorophenyl)-1-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,6-dichlorophenyl)-1-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,6-bis(chloranyl)phenyl]-1-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,6-dichlorophenyl)-1-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25Cl2N5O3/c1-13(14-6-8-27-9-7-14)33-20-11-18-15(10-19(20)32-2)22(29-12-28-18)30(23(26)31)21-16(24)4-3-5-17(21)25/h3-5,10-14,27H,6-9H2,1-2H3,(H2,26,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KPTKYXVSECZMRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.1334451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H25Cl2N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3N(C4=C(C=CC=C4Cl)Cl)C(=O)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3N(C4=C(C=CC=C4Cl)Cl)C(=O)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.1334451 33 1 0 1 0 0 0 0 1 -1