60157778 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 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 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 5 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 15 16 17 18 18 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 19 25 28 8 11 14 10 11 10 19 32 11 20 19 22 40 9 10 12 13 16 29 17 30 18 31 16 17 21 33 34 20 35 36 37 38 39 23 24 25 41 26 42 27 27 43 44 45 46 47 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 6.2619 7.7619 3.732 4.6783 6.2619 2.866 7.7619 4.6783 4.9889 5.2619 3.732 5.9674 4.3211 2.866 5.6103 6.2781 4.6318 2 6.7619 2 5.9209 8.2619 7.7619 9.2619 8.2619 9.7619 9.2619 8.2619 6.3815 3.7144 2.866 6.5719 6.8848 4.2177 1.4631 1.4631 6.5102 6.1135 5.3316 8.0719 7.1419 9.5719 10.3819 9.5719 7.7249 8.5719 8.7988 -1.4374 -4.0355 0.7947 -0.5101 0.2947 -0.7053 -0.5714 1.0994 2.0499 0.2947 -0.2053 2.2561 2.7942 1.2947 3.951 3.2067 3.7447 0.7947 -0.5714 -0.2053 4.9015 -1.4374 -2.3034 -1.4374 -3.1694 -2.3034 -3.1694 -4.9015 1.7947 2.6664 1.9147 0.8316 3.3345 4.2062 1.1047 -0.5153 4.7089 5.4908 5.0941 -0.0344 -2.3034 -0.9004 -2.3034 -3.7064 -5.2115 -5.4384 -4.5915 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 6 6 8 9 9 12 13 14 15 15 18 22 22 23 24 25 26 8 11 14 10 11 11 20 10 12 13 16 17 18 16 17 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000005801F400001E00100000000C0CC19E063FF697CC1C00A8033667740082882D3132A009D8203E7C988C6EE2C4F9DB9434286ED51BC8E82790D0C30E40000002000000008000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(p-tolyl)imidazo[1,2-a]pyrimidin-2-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)-2-imidazo[1,2-a]pyrimidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)imidazo[1,2-a]pyrimidin-2-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)imidazo[1,2-a]pyrimidin-2-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)imidazo[1,2-a]pyrimidin-2-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-3-[3-(p-tolyl)imidazo[1,2-a]pyrimidin-2-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5O2/c1-14-7-9-15(10-8-14)18-19(24-20-22-11-4-12-26(18)20)25-21(27)23-16-5-3-6-17(13-16)28-2/h3-13H,1-2H3,(H2,23,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YISPNKSFHMHEJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.15387487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=C(N=C3N2C=CC=N3)NC(=O)NC4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=C(N=C3N2C=CC=N3)NC(=O)NC4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.15387487 28 0 0 0 0 0 0 0 1 -1