15811847 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 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 26 27 11 13 5 6 12 10 12 7 9 8 11 8 13 28 10 29 15 14 30 18 16 17 20 21 22 31 23 32 33 34 35 22 23 26 24 36 25 37 38 39 27 40 27 41 42 43 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 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 6.9192 6.9192 6.3301 4.5981 6.3301 7.2764 7.2764 7.86 5.4641 4.5981 7.587 5.4641 7.587 8.5655 3.732 8.8762 9.2334 8.5655 10.5225 2.866 3.732 9.8547 10.2119 2 2.866 11.501 2 8.48 5.4641 5.4641 8.4621 9.0407 8.6934 9.1722 8.4377 2.866 4.269 10.0473 10.6259 1.4631 2.866 11.3732 12.1077 11.6289 1.4631 -2.1904 2.8087 -0.1909 -0.1909 0.8091 -0.4956 1.1138 0.3091 1.3091 0.8091 -1.4462 -0.6909 2.0644 -1.6524 1.3091 -2.6029 -0.9081 2.2706 -2.0648 0.8091 2.3091 -2.8091 -1.1143 1.3091 2.8091 -2.271 2.3091 0.3091 1.9291 -1.3109 -3.0644 -0.3187 1.6639 2.3984 2.8772 0.1891 2.6191 -3.3984 -0.6528 0.9991 3.4291 -2.8777 -2.3989 -1.6644 2.6191 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 14 14 15 15 16 17 19 19 20 21 24 25 5 6 12 10 12 7 9 8 8 10 16 17 20 21 22 23 22 23 24 25 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 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 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0C819E0437D0B70C1800A803A47364008280293702A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(4-methylbenzoyl)-3-phenyl-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-[(4-methylphenyl)-oxomethyl]-3-phenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(4-methylphenyl)carbonyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-phenyl-7-p-toluoyl-pyrrolo[1,2-c]pyrimidin-5-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H18N2O2/c1-15-8-10-18(11-9-15)23(27)22-12-19(16(2)26)21-13-20(24-14-25(21)22)17-6-4-3-5-7-17/h3-14H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTZOLBIYTADEGK-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=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)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