5143533 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 8 8 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 12 14 5 6 11 10 11 7 9 8 12 8 14 28 10 29 13 30 15 16 17 19 22 23 18 31 20 32 21 24 33 34 35 21 36 37 25 38 26 39 40 41 42 27 43 27 44 45 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 6.9192 6.9192 6.3301 4.5981 6.3301 7.2764 7.2764 7.86 5.4641 4.5981 5.4641 7.587 3.732 7.587 8.5655 3.732 2.866 2.866 8.5655 2 2 9.2334 8.8762 2.866 10.2119 9.8547 10.5225 8.48 5.4641 5.4641 4.269 2.866 8.6934 9.1722 8.4377 1.4631 1.4631 9.0407 8.4621 3.486 2.866 2.246 10.6259 10.0473 11.1292 -2.6904 2.3087 -0.6909 -0.6909 0.3091 -0.9956 0.6138 -0.1909 0.8091 0.3091 -1.1909 -1.9462 0.8091 1.5644 -2.1524 1.8091 0.3091 2.3091 1.7706 0.8091 1.8091 -1.4081 -3.1029 3.3091 -1.6143 -3.3091 -2.5648 -0.1909 1.4291 -1.8109 2.1191 -0.3109 1.1639 1.8984 2.3772 0.4991 2.1191 -0.8187 -3.5644 3.3091 3.9291 3.3091 -1.1528 -3.8984 -2.6927 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 5 5 6 7 9 13 13 15 15 16 17 18 20 22 23 25 26 5 6 11 10 11 7 9 8 8 10 16 17 22 23 18 20 21 21 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0C819E0437D0B70C1800A803A47364008280293702A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-benzoyl-3-(m-tolyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-benzoyl-3-(3-methylphenyl)-5-pyrrolo[1,2-c]pyrimidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-benzoyl-3-(3-methylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-benzoyl-3-(3-methylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(3-methylphenyl)-7-(phenylcarbonyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-benzoyl-3-(m-tolyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H18N2O2/c1-15-7-6-10-18(11-15)20-13-21-19(16(2)26)12-22(25(21)14-24-20)23(27)17-8-4-3-5-9-17/h3-14H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJMHJNQJLNTADK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.136827821 27 0 0 0 0 0 0 0 1 -1