58797266 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 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 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 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 24 24 24 25 25 26 27 27 28 28 29 29 30 31 31 31 23 26 31 10 12 38 11 18 19 12 15 16 23 24 14 15 23 25 54 10 11 32 33 34 35 36 37 13 14 17 20 16 39 40 21 41 42 43 44 45 46 47 22 48 22 49 50 51 52 53 26 27 28 29 55 30 56 30 57 58 59 60 61 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 8.1301 8.9962 4.666 6.3981 5.5321 6.3981 4.666 7.2641 5.5321 5.5321 6.3981 4.666 3.8 3.8 5.5321 6.3981 2.9061 7.2641 5.5321 2.9061 2 2 7.2641 5.5321 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 9.8622 4.9215 5.32 6.1426 5.7441 7.0087 6.6101 4.1291 6.6101 7.0087 2.9132 6.9541 7.801 7.5741 5.2221 4.9951 5.8421 2.9132 1.4643 1.4643 5.8421 4.9951 5.2221 6.7272 7.5932 10.3991 8.9962 10.3991 9.5522 10.3991 10.1722 2 2.5 -2 -5 -0.5 2 1 3.5 -3.5 -2.5 -4 -1 -0.5 0.5 0.5 1 -1.0347 -5.5 -5.5 1.0347 -0.5208 0.5208 2.5 2.5 4 3.5 5 4 5.5 5 2 -3.3923 -4.0826 -2.6077 -1.9174 -4.1077 -3.4174 -2.31 0.4174 1.1077 -1.6546 -6.0369 -5.81 -4.9631 -4.9631 -5.81 -6.0369 1.6546 -0.8329 0.8329 3.0369 2.81 1.9631 3.81 5.31 3.69 6.12 5.31 1.4631 1.69 2.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 12 13 13 14 17 20 21 25 25 26 27 28 29 12 15 14 15 13 14 17 20 21 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 548 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A803266274008288292122A00998A03F6C988E6EA2C4F9DB9534286CD613D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]-2-quinazolinyl]methyl]-3-(2-methoxyphenyl)-1-methylurea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H30N6O2/c1-28(2)15-9-14-24-22-17-10-5-6-11-18(17)25-21(27-22)16-29(3)23(30)26-19-12-7-8-13-20(19)31-4/h5-8,10-13H,9,14-16H2,1-4H3,(H,26,30)(H,24,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XAPLGJWJKXCOFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.24302422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H30N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN(C)C(=O)NC3=CC=CC=C3OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN(C)C(=O)NC3=CC=CC=C3OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.24302422 31 0 0 0 0 0 0 0 1 -1