1251378 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 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 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 12 13 5 7 11 10 11 6 9 8 12 8 13 32 10 33 14 34 15 16 17 18 19 20 21 22 23 35 24 36 25 37 26 38 27 39 28 40 29 41 29 42 30 43 30 44 31 45 31 46 47 48 49 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 48 49 6.9192 6.9192 6.3301 4.5981 6.3301 7.2764 7.2764 7.86 5.4641 4.5981 5.4641 7.587 7.587 3.732 8.5655 8.5655 2.866 3.732 9.2334 8.8762 9.2334 8.8762 2 2.866 10.2119 9.8547 10.2119 9.8547 2 10.5225 10.5225 8.48 5.4641 5.4641 2.866 4.269 9.0407 8.4621 9.0407 8.4621 1.4631 2.866 10.6259 10.0473 10.6259 10.0473 1.4631 11.1292 11.1292 2.4996 -2.4996 -0.5 -0.5 0.5 0.8047 -0.8047 0 1 0.5 -1 1.7552 -1.7552 1 1.9615 -1.9615 0.5 2 1.2172 2.912 -1.2172 -2.912 1 2.5 1.4234 3.1182 -1.4234 -3.1182 2 2.3739 -2.3739 0 1.62 -1.62 -0.12 2.31 0.6278 3.3735 -0.6278 -3.3735 0.69 3.12 0.9619 3.7075 -0.9619 -3.7075 2.31 2.5018 -2.5018 8 8 8 8 8 8 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 16 17 18 19 20 21 22 23 24 25 26 27 28 5 7 11 10 11 6 9 8 8 10 17 18 19 20 21 22 23 24 25 26 27 28 29 29 30 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C60C100000000005801F400001E00000000000C0C819E0435D0B70C1800A803A47364008280293702A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzoyl-3-phenyl-7-pyrrolo[1,2-c]pyrimidinyl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[3-phenyl-5-(phenylcarbonyl)pyrrolo[1,2-c]pyrimidin-7-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H18N2O2/c30-26(20-12-6-2-7-13-20)22-16-25(27(31)21-14-8-3-9-15-21)29-18-28-23(17-24(22)29)19-10-4-1-5-11-19/h1-18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AZJONZDHISBXRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.136827821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H18N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.136827821 31 0 0 0 0 0 0 0 1 -1